The 2019 materials by design roadmap

Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav; Fornari, Marco; Marzari, Nicola; Takeuchi, Ichiro; Green, Martin L.; Kanatzidis, Mercouri; Toney, Mike F.; Butenko, Sergiy; Meredig, Bryce; Lany, Stephan; Kattner, Ursula; Davydov, Albert; Toberer, Eric S.; Stevanovic, Vladan; Walsh, Aron; Park, Nam-Gyu; Aspuru-Guzik, Alán; Tabor, Daniel P.; Nelson, Jenny; Murphy, James; Setlur, Anant; Gregoire, John; Li, Hong; Xiao, Ruijuan; Ludwig, Alfred; Martin, Lane W.; Rappe, Andrew M.; Wei, Su-Huai; Perkins, John

doi:10.1088/1361-6463/aad926

Title: The 2019 materials by design roadmap

Journal Article · Wed Oct 24 00:00:00 EDT 2018 · Journal of Physics. D, Applied Physics

DOI:https://doi.org/10.1088/1361-6463/aad926· OSTI ID:1479874

^[1]; Nardelli, Marco Buongiorno ^[2];

^[1]; Mitas, Lubos ^[3]; Curtarolo, Stefano ^[4]; Jain, Anubhav ^[5];

^[6]; Marzari, Nicola ^[7]; Takeuchi, Ichiro ^[8]; Green, Martin L. ^[9]; Kanatzidis, Mercouri ^[10]; Toney, Mike F. ^[11];

^[12]; Meredig, Bryce ^[13]; Lany, Stephan ^[1]; Kattner, Ursula ^[9]; Davydov, Albert ^[9]; Toberer, Eric S. ^[14]; Stevanovic, Vladan ^[14];

^[15] more »

National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of North Texas, Denton, TX (United States)
North Carolina State Univ., Raleigh, NC (United States)
Duke Univ., Durham, NC (United States); Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin (Germany)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Central Michigan Univ., Mount Pleasant, MI (United States)
Ecole Polytechnique Federale Lausanne (Switzlerland)
Univ. of Maryland, College Park, MD (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Northwestern Univ., Evanston, IL (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Texas A & M Univ., College Station, TX (United States)
Citrine Informatics, Redwood City, CA (United States)
Colorado School of Mines, Golden, CO (United States)
Imperial College, London (United Kingdom); Yonsei Univ., Seoul (Korea, Republic of)
Sungkyunkwan Univ., Suwon (Republic of Korea)
Univ. of Toronto, ON (Canada); Vector Institute for Artificial Intelligence, Toronto (Canada)
Univ. of Toronto, ON (Canada)
Imperial College, London (United Kingdom)
GE Global Research, Niskayuna, New York (United States)
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Chinese Academy of Sciences (CAS), Beijing (China)
Ruhr Univ., Bochum (Germany)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Beijing Computational Science Research Center, Beijing (China)

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. The increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this Roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. The various perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this Roadmap will guide researchers and funding agencies in identifying new prospects for materials design.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308; AC02-76SF00515; AC02-05CH11231

OSTI ID:: 1479874

Alternate ID(s):: OSTI ID: 1490411; OSTI ID: 1506397

Report Number(s):: NREL/JA-5K00-71870

Journal Information:: Journal of Physics. D, Applied Physics, Vol. 52, Issue 1; ISSN 0022-3727

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 182 works

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References (159)

Perspective: Materials informatics and big data: Realization of the “fourth paradigm” of science in materials science Agrawal, Ankit; Choudhary, Alok APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4946894	journal	April 2016
Ionic transport in hybrid lead iodide perovskite solar cells Eames, Christopher; Frost, Jarvist M.; Barnes, Piers R. F. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8497	journal	June 2015
6.5% efficient perovskite quantum-dot-sensitized solar cell Im, Jeong-Hyeok; Lee, Chang-Ryul; Lee, Jin-Wook Nanoscale, Vol. 3, Issue 10, p. 4088-4093 https://doi.org/10.1039/c1nr10867k	journal	January 2011
High-efficiency green light-emitting diodes based on InGaN-ZnGeN 2 type-II quantum wells Han, Lu; Kash, Kathleen; Zhao, Hongping SPIE OPTO, SPIE Proceedings https://doi.org/10.1117/12.2038756	conference	February 2014
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations Hautier, Geoffroy; Jain, Anubhav; Chen, Hailong Journal of Materials Chemistry, Vol. 21, Issue 43 https://doi.org/10.1039/c1jm12216a	journal	January 2011
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Journal of Materials Research, Vol. 31, Issue 8 https://doi.org/10.1557/jmr.2016.80	journal	April 2016
Perspective: Role of structure prediction in materials discovery and design Needs, Richard J.; Pickard, Chris J. APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4949361	journal	May 2016
Past achievements and future challenges in the development of optically transparent electrodes Ellmer, Klaus Nature Photonics, Vol. 6, Issue 12 https://doi.org/10.1038/nphoton.2012.282	journal	November 2012
Computational predictions of energy materials using density functional theory Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A. Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.4	journal	January 2016
Elastic strain engineering of ferroic oxides Schlom, Darrell G.; Chen, Long-Qing; Fennie, Craig J. MRS Bulletin, Vol. 39, Issue 2 https://doi.org/10.1557/mrs.2014.1	journal	February 2014
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi American Physical Society https://doi.org/10.5451/unibas-ep53943	text	January 2016
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Frontiers in strain-engineered multifunctional ferroic materials Agar, Joshua C.; Pandya, Shishir; Xu, Ruijuan MRS Communications, Vol. 6, Issue 3 https://doi.org/10.1557/mrc.2016.29	journal	August 2016
Room-temperature fabrication of transparent flexible thin-film transistors using amorphous oxide semiconductors Nomura, Kenji; Ohta, Hiromichi; Takagi, Akihiro Nature, Vol. 432, Issue 7016, p. 488-492 https://doi.org/10.1038/nature03090	journal	November 2004
Investigation of a Quantum Monte Carlo Protocol To Achieve High Accuracy and High-Throughput Materials Formation Energies Saritas, Kayahan; Mueller, Tim; Wagner, Lucas Journal of Chemical Theory and Computation, Vol. 13, Issue 5 https://doi.org/10.1021/acs.jctc.6b01179	journal	April 2017
Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design Saparov, Bayrammurad; Mitzi, David B. Chemical Reviews, Vol. 116, Issue 7 https://doi.org/10.1021/acs.chemrev.5b00715	journal	March 2016
Thin-film ferroelectric materials and their applications Martin, Lane W.; Rappe, Andrew M. Nature Reviews Materials, Vol. 2, Issue 2 https://doi.org/10.1038/natrevmats.2016.87	journal	November 2016
Automated Search for New Thermoelectric Materials: The Case of LiZnSb Madsen, Georg K. H. Journal of the American Chemical Society, Vol. 128, Issue 37 https://doi.org/10.1021/ja062526a	journal	September 2006
Concentration Quenching in K ₂ SiF ₆ :Mn ⁴⁺ Phosphors Garcia-Santamaria, F.; Murphy, J. E.; Setlur, A. A. ECS Journal of Solid State Science and Technology, Vol. 7, Issue 1 https://doi.org/10.1149/2.0081801jss	journal	July 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. arXiv https://doi.org/10.48550/arxiv.1709.10010	text	January 2017
Computationally guided discovery of thermoelectric materials Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S. Nature Reviews Materials, Vol. 2, Issue 9 https://doi.org/10.1038/natrevmats.2017.53	journal	August 2017
Redox Chemistries and Plasmon Energies of Photodoped In ₂ O ₃ and Sn-Doped In ₂ O ₃ (ITO) Nanocrystals Schimpf, Alina M.; Lounis, Sebastien D.; Runnerstrom, Evan L. Journal of the American Chemical Society, Vol. 137, Issue 1 https://doi.org/10.1021/ja5116953	journal	January 2015
Opportunities for catalyst discovery and development: Integrating surface science and theory with high throughput methods Dellamorte, Joseph C.; Barteau, Mark A.; Lauterbach, Jochen Surface Science, Vol. 603, Issue 10-12 https://doi.org/10.1016/j.susc.2008.11.056	journal	June 2009
Applications of high throughput (combinatorial) methodologies to electronic, magnetic, optical, and energy-related materials Green, Martin L.; Takeuchi, Ichiro; Hattrick-Simpers, Jason R. Journal of Applied Physics, Vol. 113, Issue 23 https://doi.org/10.1063/1.4803530	journal	June 2013
The Stuff of Dreams Ceder, Gerbrand; Persson, Kristin Scientific American, Vol. 309, Issue 6 https://doi.org/10.1038/scientificamerican1213-36	journal	November 2013
Caloric materials near ferroic phase transitions Moya, X.; Kar-Narayan, S.; Mathur, Nd Springer Nature https://doi.org/10.17863/cam.13209	journalarticle	January 2014
A structure zone diagram obtained by simultaneous deposition on a novel step heater: A case study for Cu ₂ O thin films : Structure zone diagram: A case study for Cu Stein, Helge; Naujoks, Dennis; Grochla, Dario physica status solidi (a), Vol. 212, Issue 12 https://doi.org/10.1002/pssa.201532384	journal	August 2015
Control of surface induced phase separation in immiscible semiconductor alloy core-shell nanowires Arjmand, M.; Ke, J. H.; Szlufarska, I. Computational Materials Science, Vol. 130 https://doi.org/10.1016/j.commatsci.2017.01.005	journal	April 2017
Computational design of molecules for an all-quinone redox flow battery Er, Süleyman; Suh, Changwon; Marshak, Michael P. Chemical Science, Vol. 6, Issue 2, p. 885-893 https://doi.org/10.1039/C4SC03030C	journal	January 2015
Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations Angsten, Thomas; Martin, Lane W.; Asta, Mark Physical Review B, Vol. 95, Issue 17 https://doi.org/10.1103/PhysRevB.95.174110	journal	May 2017
Quantum Monte Carlo method using phase-free random walks with Slater determinants Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.cond-mat/0208340	text	January 2002
The GW method Aryasetiawan, F.; Gunnarsson, O. Reports on Progress in Physics, Vol. 61, Issue 3 https://doi.org/10.1088/0034-4885/61/3/002	journal	March 1998
A map of high-mobility molecular semiconductors Fratini, S.; Ciuchi, S.; Mayou, D. Nature Materials, Vol. 16, Issue 10 https://doi.org/10.1038/nmat4970	journal	September 2017
Light-emitting diodes based on conjugated polymers Burroughes, J. H.; Bradley, D. D. C.; Brown, A. R. Nature, Vol. 347, Issue 6293 https://doi.org/10.1038/347539a0	journal	October 1990
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
New materials from high-pressure experiments McMillan, Paul F. Nature Materials, Vol. 1, Issue 1 https://doi.org/10.1038/nmat716	journal	September 2002
Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach Gómez-Bombarelli, Rafael; Aguilera-Iparraguirre, Jorge; Hirzel, Timothy D. Nature Materials, Vol. 15, Issue 10 https://doi.org/10.1038/nmat4717	journal	August 2016
Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles Wang, Xuelong; Xiao, Ruijuan; Li, Hong Physical Review Letters, Vol. 118, Issue 19 https://doi.org/10.1103/PhysRevLett.118.195901	journal	May 2017
Research challenges to ultra-efficient inorganic solid-state lighting Phillips, J. M.; Coltrin, M. E.; Crawford, M. H. Laser & Photonics Review, Vol. 1, Issue 4, p. 307-333 https://doi.org/10.1002/lpor.200710019	journal	December 2007
Materials Informatics Rajan, Krishna; Mendez, Patricio Statistical Analysis and Data Mining, Vol. 1, Issue 5 https://doi.org/10.1002/sam.10022	journal	April 2009
Amber-green light-emitting diodes using order-disorder Al _x In ₁₋ _x P heterostructures Christian, Theresa M.; Beaton, Daniel A.; Mukherjee, Kunal Journal of Applied Physics, Vol. 114, Issue 7 https://doi.org/10.1063/1.4818477	journal	August 2013
Materials informatics Rajan, Krishna Materials Today, Vol. 8, Issue 10 https://doi.org/10.1016/S1369-7021(05)71123-8	journal	October 2005
Predicting crystal structure by merging data mining with quantum mechanics Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane Nature Materials, Vol. 5, Issue 8 https://doi.org/10.1038/nmat1691	journal	July 2006
Combinatorial solid-state chemistry of inorganic materials Koinuma, Hideomi; Takeuchi, Ichiro Nature Materials, Vol. 3, Issue 7 https://doi.org/10.1038/nmat1157	journal	July 2004
Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis Jørgensen, Mikkel; Grönbeck, Henrik ACS Catalysis, Vol. 7, Issue 8 https://doi.org/10.1021/acscatal.7b01194	journal	July 2017
Effective and accurate representation of extended Bloch states on finite Hilbert spaces Agapito, Luis A.; Ferretti, Andrea; Calzolari, Arrigo Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165127	journal	October 2013
Transparent Electrodes Based on Silver Nanowire Networks: From Physical Considerations towards Device Integration Bellet, Daniel; Lagrange, Mélanie; Sannicolo, Thomas Materials, Vol. 10, Issue 6 https://doi.org/10.3390/ma10060570	journal	May 2017
Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevLett.100.167402	journal	April 2008
In Situ and Ex Situ Studies of Platinum Nanocrystals: Growth and Evolution in Solution Cheong, Soshan; Watt, John; Ingham, Bridget Journal of the American Chemical Society, Vol. 131, Issue 40 https://doi.org/10.1021/ja9065688	journal	October 2009
Machine learning modeling of superconducting critical temperature Stanev, Valentin; Oses, Corey; Kusne, A. Gilad arXiv https://doi.org/10.48550/arxiv.1709.02727	text	January 2017
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds Gautier, Romain; Zhang, Xiuwen; Hu, Linhua Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2207	journal	March 2015
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Bright light-emitting diodes based on organometal halide perovskite Tan, Zhi-Kuang; Moghaddam, Reza Saberi; Lai, May Ling Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.149	journal	August 2014
Toward Smart and Ultra-efficient Solid-State Lighting Tsao, Jeffrey Y.; Crawford, Mary H.; Coltrin, Michael E. Advanced Optical Materials, Vol. 2, Issue 9 https://doi.org/10.1002/adom.201400131	journal	June 2014
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Ultralow Thermal Conductivity in Full Heusler Semiconductors He, Jiangang; Amsler, Maximilian; Xia, Yi Physical Review Letters, Vol. 117, Issue 4 https://doi.org/10.1103/PhysRevLett.117.046602	journal	July 2016
First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics Young, Steve M.; Rappe, Andrew M. Physical Review Letters, Vol. 109, Issue 11, Article No. 116601 https://doi.org/10.1103/PhysRevLett.109.116601	journal	September 2012
Anomalous Hysteresis in Perovskite Solar Cells Snaith, Henry J.; Abate, Antonio; Ball, James M. The Journal of Physical Chemistry Letters, Vol. 5, Issue 9 https://doi.org/10.1021/jz500113x	journal	April 2014
Opportunities and challenges in liquid cell electron microscopy Ross, F. M. Science, Vol. 350, Issue 6267 https://doi.org/10.1126/science.aaa9886	journal	December 2015
Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations Wang, Shidong; Wang, Zhao; Setyawan, Wahyu Physical Review X, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevX.1.021012	journal	November 2011
Dislocation migration across coherent phase interfaces in SiGe superlattices Pluchino, Paula A.; Chen, Xiang; Garcia, Marcus Computational Materials Science, Vol. 111 https://doi.org/10.1016/j.commatsci.2015.08.059	journal	January 2016
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Über die elektrische Leitfähigkeit und die thermoelektrische Kraft einiger Schwermetallverbindungen Bädeker, K. Annalen der Physik, Vol. 327, Issue 4 https://doi.org/10.1002/andp.19073270409	journal	January 1907
In Situ Scanning Tunneling Microscopy of the Dissociation of CO on Co(0001) Böller, B.; Ehrensperger, M.; Wintterlin, J. ACS Catalysis, Vol. 5, Issue 11 https://doi.org/10.1021/acscatal.5b01684	journal	October 2015
The AFLOW standard for high-throughput materials science calculations Calderon, Camilo E.; Plata, Jose J.; Toher, Cormac Computational Materials Science, Vol. 108 https://doi.org/10.1016/j.commatsci.2015.07.019	journal	October 2015
A computational framework for automation of point defect calculations Goyal, Anuj; Gorai, Prashun; Peng, Haowei Computational Materials Science, Vol. 130 https://doi.org/10.1016/j.commatsci.2016.12.040	journal	April 2017
MEMS tools for combinatorial materials processing and high-throughput characterization Ludwig, A.; Cao, J.; Brugger, J. Measurement Science and Technology, Vol. 16, Issue 1 https://doi.org/10.1088/0957-0233/16/1/015	journal	December 2004
Monte Carlo simulations of disorder in $ZnSn N_{2}$ and the effects on the electronic structure Lany, Stephan; Fioretti, Angela N.; Zawadzki, Paweł P. Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.035401	journal	August 2017
Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells Zhao, Wenchao; Li, Sunsun; Yao, Huifeng Journal of the American Chemical Society, Vol. 139, Issue 21 https://doi.org/10.1021/jacs.7b02677	journal	May 2017
A High Capacity Nano-Si Composite Anode Material for Lithium Rechargeable Batteries Li, Hong; Huang, Xuejie; Chen, Liquan Electrochemical and Solid-State Letters, Vol. 2, Issue 11, p. 547-549 https://doi.org/10.1149/1.1390899	journal	January 1999
Noncovalent Interactions by Quantum Monte Carlo Dubecký, Matúš; Mitas, Lubos; Jurečka, Petr Chemical Reviews, Vol. 116, Issue 9 https://doi.org/10.1021/acs.chemrev.5b00577	journal	April 2016
Wu et al. reply Wu, Song; Zhu, Wei; Hannun, Yusuf A. Nature, Vol. 548, Issue 7666 https://doi.org/10.1038/nature23303	journal	August 2017
Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed Perdew, John P.; Ruzsinszky, Adrienn; Constantin, Lucian A. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800531s	journal	March 2009
Quantitative structure-property relationship study of cathode volume changes in lithium ion batteries using ab-initio and partial least squares analysis Wang, Xuelong; Xiao, Ruijuan; Li, Hong Journal of Materiomics, Vol. 3, Issue 3 https://doi.org/10.1016/j.jmat.2017.02.002	journal	September 2017
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.005	journal	June 2012
Role of high-throughput characterization tools in combinatorial materials science Potyrailo, Radislav A.; Takeuchi, Ichiro Measurement Science and Technology, Vol. 16, Issue 1 https://doi.org/10.1088/0957-0233/16/1/001	journal	December 2004
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F. Science Advances, Vol. 3, Issue 6 https://doi.org/10.1126/sciadv.1700270	journal	June 2017
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
Photovoltaic efficiency limits and material disorder Nayak, Pabitra K.; Garcia-Belmonte, Germà; Kahn, Antoine Energy & Environmental Science, Vol. 5, Issue 3 https://doi.org/10.1039/c2ee03178g	journal	January 2012
Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies Green, M. L.; Choi, C. L.; Hattrick-Simpers, J. R. Applied Physics Reviews, Vol. 4, Issue 1 https://doi.org/10.1063/1.4977487	journal	March 2017
Machine-learning-assisted materials discovery using failed experiments Raccuglia, Paul; Elbert, Katherine C.; Adler, Philip D. F. Nature, Vol. 533, Issue 7601 https://doi.org/10.1038/nature17439	journal	May 2016
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Combinatorial screening for new materials in unconstrained composition space with machine learning Meredig, B.; Agrawal, A.; Kirklin, S. Physical Review B, Vol. 89, Issue 9 https://doi.org/10.1103/PhysRevB.89.094104	journal	March 2014
First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics Young, Steve M.; Rappe, Andrew M. arXiv https://doi.org/10.48550/arxiv.1202.3168	text	January 2012
Efficiency droop in InGaN/GaN blue light-emitting diodes: Physical mechanisms and remedies Verzellesi, Giovanni; Saguatti, Davide; Meneghini, Matteo Journal of Applied Physics, Vol. 114, Issue 7 https://doi.org/10.1063/1.4816434	journal	August 2013
Quantitative Analysis of the Molecular Dynamics of P3HT:PCBM Bulk Heterojunction Guilbert, Anne A. Y.; Zbiri, Mohamed; Dunbar, Alan D. F. The Journal of Physical Chemistry B, Vol. 121, Issue 38 https://doi.org/10.1021/acs.jpcb.7b08312	journal	September 2017
Combinatorial development of bulk metallic glasses Ding, Shiyan; Liu, Yanhui; Li, Yanglin Nature Materials, Vol. 13, Issue 5 https://doi.org/10.1038/nmat3939	journal	April 2014
The formation mechanism for printed silver-contacts for silicon solar cells Fields, Jeremy D.; Ahmad, Md. Imteyaz; Pool, Vanessa L. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11143	journal	April 2016
Making the most of materials computations Thygesen, K. S.; Jacobsen, K. W. Science, Vol. 354, Issue 6309 https://doi.org/10.1126/science.aah4776	journal	October 2016
Materials informatics Rajan, Krishna Materials Today, Vol. 15, Issue 11 https://doi.org/10.1016/s1369-7021(12)70204-3	journal	November 2012
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment Yan, Qimin; Yu, Jie; Suram, Santosh K. Proceedings of the National Academy of Sciences, Vol. 114, Issue 12 https://doi.org/10.1073/pnas.1619940114	journal	March 2017
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design Greeley, Jeffrey Annual Review of Chemical and Biomolecular Engineering, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-chembioeng-080615-034413	journal	June 2016
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows Mathew, Kiran; Montoya, Joseph H.; Faghaninia, Alireza Computational Materials Science, Vol. 139 https://doi.org/10.1016/j.commatsci.2017.07.030	journal	November 2017
On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets Kusne, Aaron Gilad; Gao, Tieren; Mehta, Apurva Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06367	journal	September 2014
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells Yang, Woon Seok; Park, Byung-Wook; Jung, Eui Hyuk Science, Vol. 356, Issue 6345 https://doi.org/10.1126/science.aan2301	journal	June 2017
Polyphony in B flat Zhang, Zhuhua; Penev, Evgeni S.; Yakobson, Boris I. Nature Chemistry, Vol. 8, Issue 6 https://doi.org/10.1038/nchem.2521	journal	April 2016
Effect of indirect minima carrier population on the output characteristics of AlGaInP light-emitting diodes Patel, D.; Pikal, J. M.; Menoni, C. S. Applied Physics Letters, Vol. 75, Issue 20 https://doi.org/10.1063/1.125277	journal	November 1999
“Ab initio” structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique Mugnaioli, E.; Gorelik, T.; Kolb, U. Ultramicroscopy, Vol. 109, Issue 6 https://doi.org/10.1016/j.ultramic.2009.01.011	journal	May 2009
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. arXiv https://doi.org/10.48550/arxiv.1305.5973	text	January 2013
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite Beecher, Alexander N.; Semonin, Octavi E.; Skelton, Jonathan M. ACS Energy Letters, Vol. 1, Issue 4 https://doi.org/10.1021/acsenergylett.6b00381	journal	October 2016
Inorganic solid Li ion conductors: An overview Knauth, Philippe Solid State Ionics, Vol. 180, Issue 14-16, p. 911-916 https://doi.org/10.1016/j.ssi.2009.03.022	journal	June 2009
Advances in manganese-oxide ‘composite’ electrodes for lithium-ion batteries Thackeray, Michael M.; Johnson, Christopher S.; Vaughey, John T. Journal of Materials Chemistry, Vol. 15, Issue 23, p. 2257-2267 https://doi.org/10.1039/b417616m	journal	March 2005
Machine-Learning-Augmented Chemisorption Model for CO ₂ Electroreduction Catalyst Screening Ma, Xianfeng; Li, Zheng; Achenie, Luke E. K. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01660	journal	August 2015
Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems Pidko, Evgeny A. ACS Catalysis, Vol. 7, Issue 7 https://doi.org/10.1021/acscatal.7b00290	journal	May 2017
Basic materials physics of transparent conducting oxides Edwards, P. P.; Porch, A.; Jones, M. O. Dalton Transactions, Issue 19 https://doi.org/10.1039/b408864f	journal	January 2004
Accelerated atomic-scale exploration of phase evolution in compositionally complex materials Li, Y. J.; Savan, A.; Kostka, A. Materials Horizons, Vol. 5, Issue 1 https://doi.org/10.1039/C7MH00486A	journal	January 2018
Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder Ndione, Paul F.; Shi, Yezhou; Stevanovic, Vladan Advanced Functional Materials, Vol. 24, Issue 5 https://doi.org/10.1002/adfm.201302535	journal	October 2013
Oxide Electronics Utilizing Ultrafast Metal-Insulator Transitions Yang, Zheng; Ko, Changhyun; Ramanathan, Shriram Annual Review of Materials Research, Vol. 41, Issue 1 https://doi.org/10.1146/annurev-matsci-062910-100347	journal	August 2011
High-Temperature High-Efficiency Solar Thermoelectric Generators Baranowski, Lauryn L.; Warren, Emily L.; Toberer, Eric S. Journal of Electronic Materials, Vol. 43, Issue 6 https://doi.org/10.1007/s11664-014-3063-z	journal	March 2014
Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation Naujoks, D.; Eggeler, Y. M.; Hallensleben, P. Acta Materialia, Vol. 138 https://doi.org/10.1016/j.actamat.2017.07.037	journal	October 2017
Combinatorial and High-Throughput Screening of Biomaterials Simon, Carl G.; Lin-Gibson, Sheng Advanced Materials, Vol. 23, Issue 3 https://doi.org/10.1002/adma.201001763	journal	September 2010
A new generation of effective core potentials for correlated calculations Bennett, M. Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani The Journal of Chemical Physics, Vol. 147, Issue 22 https://doi.org/10.1063/1.4995643	journal	December 2017
Perspective: Toward “synthesis by design”: Exploring atomic correlations during inorganic materials synthesis Soderholm, L.; Mitchell, J. F. APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4952712	journal	May 2016
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective Petretto, Guido; Gonze, Xavier; Hautier, Geoffroy Computational Materials Science, Vol. 144 https://doi.org/10.1016/j.commatsci.2017.12.040	journal	March 2018
Baselines for Lifetime of Organic Solar Cells Gevorgyan, Suren A.; Espinosa, Nieves; Ciammaruchi, Laura Advanced Energy Materials, Vol. 6, Issue 22 https://doi.org/10.1002/aenm.201600910	journal	August 2016
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Theory-Guided Data Science: A New Paradigm for Scientific Discovery from Data Karpatne, Anuj; Atluri, Gowtham; Faghmous, James H. IEEE Transactions on Knowledge and Data Engineering, Vol. 29, Issue 10 https://doi.org/10.1109/TKDE.2017.2720168	journal	October 2017
R-phase formation in Ti39Ni45Cu16 shape memory thin films and bulk alloys discovered by combinatorial methods Zarnetta, R.; König, D.; Zamponi, C. Acta Materialia, Vol. 57, Issue 14 https://doi.org/10.1016/j.actamat.2009.05.014	journal	August 2009
Reformulation of $DFT + U$ as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery Agapito, Luis A.; Curtarolo, Stefano; Buongiorno Nardelli, Marco Physical Review X, Vol. 5, Issue 1 https://doi.org/10.1103/PhysRevX.5.011006	journal	January 2015
Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties Gaultois, Michael W.; Oliynyk, Anton O.; Mar, Arthur APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4952607	journal	May 2016
In situ studies of a platform for metastable inorganic crystal growth and materials discovery Shoemaker, D. P.; Hu, Y. -J.; Chung, D. Y. Proceedings of the National Academy of Sciences, Vol. 111, Issue 30 https://doi.org/10.1073/pnas.1406211111	journal	July 2014
Towards an exact description of electronic wavefunctions in real solids Booth, George H.; Grüneis, Andreas; Kresse, Georg Nature, Vol. 493, Issue 7432 https://doi.org/10.1038/nature11770	journal	December 2012
Comparing molecules and solids across structural and alchemical space De, Sandip; Bartók, Albert P.; Csányi, Gábor arXiv https://doi.org/10.48550/arxiv.1601.04077	text	January 2016
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Identification of Quaternary Shape Memory Alloys with Near-Zero Thermal Hysteresis and Unprecedented Functional Stability Zarnetta, Robert; Takahashi, Ryota; Young, Marcus L. Advanced Functional Materials, Vol. 20, Issue 12 https://doi.org/10.1002/adfm.200902336	journal	May 2010
Issues and challenges facing rechargeable lithium batteries Tarascon, J.-M.; Armand, M. Nature, Vol. 414, Issue 6861, p. 359-367 https://doi.org/10.1038/35104644	journal	November 2001
Power conversion efficiency exceeding the Shockley–Queisser limit in a ferroelectric insulator Spanier, Jonathan E.; Fridkin, Vladimir M.; Rappe, Andrew M. Nature Photonics, Vol. 10, Issue 9 https://doi.org/10.1038/nphoton.2016.143	journal	August 2016
Crystallization by particle attachment in synthetic, biogenic, and geologic environments De Yoreo, J. J.; Gilbert, P. U. P. A.; Sommerdijk, N. A. J. M. Science, Vol. 349, Issue 6247 https://doi.org/10.1126/science.aaa6760	journal	July 2015
Dynamical mean-field theory for correlated electrons Vollhardt, D. Annalen der Physik, Vol. 524, Issue 1 https://doi.org/10.1002/andp.201100250	journal	November 2011
AFLUX: The LUX materials search API for the AFLOW data repositories Rose, Frisco; Toher, Cormac; Gossett, Eric Computational Materials Science, Vol. 137 https://doi.org/10.1016/j.commatsci.2017.04.036	journal	September 2017
Materials science with large-scale data and informatics: Unlocking new opportunities Hill, Joanne; Mulholland, Gregory; Persson, Kristin MRS Bulletin, Vol. 41, Issue 5 https://doi.org/10.1557/mrs.2016.93	journal	May 2016
Discovery-Synthesis, Design, and Prediction of Chalcogenide Phases Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 56, Issue 6 https://doi.org/10.1021/acs.inorgchem.7b00188	journal	March 2017
Automated Search for New Thermoelectric Materials: The Case of LiZnSb. Madsen, Georg K. H. ChemInform, Vol. 37, Issue 51 https://doi.org/10.1002/chin.200651010	journal	December 2006
High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory Xiao, Ruijuan; Li, Hong; Chen, Liquan Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep14227	journal	September 2015
In Situ Studies of Solvothermal Synthesis of Energy Materials Jensen, Kirsten M. Ø.; Tyrsted, Christoffer; Bremholm, Martin ChemSusChem, Vol. 7, Issue 6 https://doi.org/10.1002/cssc.201301042	journal	March 2014
Nexus: A modular workflow management system for quantum simulation codes Krogel, Jaron T. Computer Physics Communications, Vol. 198 https://doi.org/10.1016/j.cpc.2015.08.012	journal	January 2016
Thin film synthesis and properties of copper nitride, a metastable semiconductor Caskey, Christopher M.; Richards, Ryan M.; Ginley, David S. Mater. Horiz., Vol. 1, Issue 4 https://doi.org/10.1039/C4MH00049H	journal	January 2014
Advanced capabilities for materials modelling with Quantum ESPRESSO Unknown, (:Unkn) My University https://doi.org/10.34944/dspace/4844	text	January 2017
Pseudopotentials for high-throughput DFT calculations Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M. Computational Materials Science, Vol. 81 https://doi.org/10.1016/j.commatsci.2013.08.053	journal	January 2014
Machine learning modeling of superconducting critical temperature Stanev, Valentin; Oses, Corey; Kusne, A. Gilad npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0085-8	journal	June 2018
Caloric materials near ferroic phase transitions Moya, X.; Kar-Narayan, S.; Mathur, N. D. Nature Materials, Vol. 13, Issue 5 https://doi.org/10.1038/nmat3951	journal	April 2014
Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case Haynes, Alyssa S.; Stoumpos, Constantinos C.; Chen, Haijie Journal of the American Chemical Society, Vol. 139, Issue 31 https://doi.org/10.1021/jacs.7b05423	journal	July 2017
GW 100: Benchmarking G ₀ W ₀ for Molecular Systems van Setten, Michiel J.; Caruso, Fabio; Sharifzadeh, Sahar Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00453	journal	November 2015
Integrated Platform for Expedited Synthesis–Purification–Testing of Small Molecule Libraries Baranczak, Aleksandra; Tu, Noah P.; Marjanovic, Jasmina ACS Medicinal Chemistry Letters, Vol. 8, Issue 4 https://doi.org/10.1021/acsmedchemlett.7b00054	journal	March 2017
Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis Hinuma, Yoyo; Hatakeyama, Taisuke; Kumagai, Yu Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11962	journal	June 2016
Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions Miller, Samuel A.; Gorai, Prashun; Ortiz, Brenden R. Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b04179	journal	November 2016
Lewis Acid–Base Adduct Approach for High Efficiency Perovskite Solar Cells Lee, Jin-Wook; Kim, Hui-Seon; Park, Nam-Gyu Accounts of Chemical Research, Vol. 49, Issue 2 https://doi.org/10.1021/acs.accounts.5b00440	journal	January 2016
Identification and design principles of low hole effective mass p-type transparent conducting oxides Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3292	journal	August 2013
Discovering correlated fermions using quantum Monte Carlo Wagner, Lucas K.; Ceperley, David M. Reports on Progress in Physics, Vol. 79, Issue 9 https://doi.org/10.1088/0034-4885/79/9/094501	journal	August 2016
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
Autonomy in materials research: a case study in carbon nanotube growth Nikolaev, Pavel; Hooper, Daylond; Webber, Frederick npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.31	journal	October 2016
Accurate tight-binding Hamiltonians for two-dimensional and layered materials Agapito, Luis A.; Fornari, Marco; Ceresoli, Davide Physical Review B, Vol. 93, Issue 12 https://doi.org/10.1103/PhysRevB.93.125137	journal	March 2016
Functional materials discovery using energy–structure–function maps Pulido, Angeles; Chen, Linjiang; Kaczorowski, Tomasz Nature, Vol. 543, Issue 7647 https://doi.org/10.1038/nature21419	journal	March 2017
Accelerated exploration of multi-principal element alloys with solid solution phases Senkov, O. N.; Miller, J. D.; Miracle, D. B. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7529	journal	March 2015
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
Solvothermal Synthesis of LiMn _{1– x} Fe _x PO ₄ Cathode Materials: A Study of Reaction Mechanisms by Time-Resolved in Situ Synchrotron X-ray Diffraction Bai, Jianming; Hong, Jian; Chen, Haiyan The Journal of Physical Chemistry C https://doi.org/10.1021/jp508600u	journal	January 2015

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