Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.; Reboredo, Fernando A.

doi:10.1063/1.4994083

Title: Diffusion quantum Monte Carlo calculations of SrFeO₃ and LaFeO₃

Journal Article · Tue Jul 18 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4994083· OSTI ID:1376467

^[1]; Krogel, Jaron T. ^[2];

^[3]; Reboredo, Fernando A. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Puerto Rico, Cayey, PR (United States). Dept. of Chemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division

The equations of state, formation energy, and migration energy barrier of the oxygen vacancy in SrFeO₃ and LaFeO₃ were calculated in this paper with the diffusion quantum Monte Carlo (DMC) method. Calculations were also performed with various Density Functional Theory (DFT) approximations for comparison. DMC reproduces the measured cohesive energies of these materials with errors below 0.23(5) eV and the structural properties within 1% of the experimental values. The DMC formation energies of the oxygen vacancy in SrFeO₃ and LaFeO₃ under oxygen-rich conditions are 1.3(1) and 6.24(7) eV, respectively. Similar calculations with semi-local DFT approximations for LaFeO₃ yielded vacancy formation energies 1.5 eV lower. Comparison of charge density evaluated with DMC and DFT approximations shows that DFT tends to overdelocalize the electrons in defected SrFeO₃ and LaFeO₃. Finally, calculations with DMC and local density approximation yield similar vacancy migration energy barriers, indicating that steric/electrostatic effects mainly determine migration barriers in these materials.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

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

Contributing Organization:: Univ. of Puerto Rico, Cayey, PR (United States)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1376467

Alternate ID(s):: OSTI ID: 1371601

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 3; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 24 works

Citation information provided by
Web of Science

References (73)

Effect of ball milling on the characteristics of nano structure SrFeO3 powder for photocatalytic degradation of methylene blue under visible light irradiation and its reaction kinetics Ghaffari, Mohammad; Tan, Pei Yun; Oruc, Muhammed Enes Catalysis Today, Vol. 161, Issue 1 https://doi.org/10.1016/j.cattod.2010.11.031	journal	March 2011
The bond lengths in LaFeO3 Marezio, M.; Dernier, P. D. Materials Research Bulletin, Vol. 6, Issue 1 https://doi.org/10.1016/0025-5408(71)90155-3	journal	January 1971
Surface Kinetics and Mechanism of Oxygen Incorporation Into Ba[sub 1−x]Sr[sub x]Co[sub y]Fe[sub 1−y]O[sub 3−δ] SOFC Microelectrodes Wang, Lei; Merkle, Rotraut; Maier, Joachim Journal of The Electrochemical Society, Vol. 157, Issue 12 https://doi.org/10.1149/1.3494224	journal	January 2010
Low temperature butane sensing using catalytic nano-crystalline lanthanum ferrite sensing element Bhargav, K. K.; Maity, A.; Ram, S. Sensors and Actuators B: Chemical, Vol. 195 https://doi.org/10.1016/j.snb.2014.01.042	journal	May 2014
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Oxygen-Vacancy-Induced Polar Behavior in (LaFeO ₃ ) ₂ /(SrFeO ₃ ) Superlattices Mishra, Rohan; Kim, Young-Min; Salafranca, Juan Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500601d	journal	April 2014
Oxygen Transport Kinetics in SrFeO[sub 3−δ], La[sub 0.5]Sr[sub 0.5]FeO[sub 3−δ], and La[sub 0.2]Sr[sub 0.8]Cr[sub 0.2]Fe[sub 0.8]O[sub 3−δ] Measured by Electrical Conductivity Relaxation Yoo, Jiho; Verma, Atul; Wang, Shuangyan Journal of The Electrochemical Society, Vol. 152, Issue 3 https://doi.org/10.1149/1.1854617	journal	January 2005
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Transition metal oxides using quantum Monte Carlo Wagner, Lucas K. Journal of Physics: Condensed Matter, Vol. 19, Issue 34 https://doi.org/10.1088/0953-8984/19/34/343201	journal	July 2007
Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum Hood, Randolph Q.; Kent, P. R. C.; Reboredo, Fernando A. Physical Review B, Vol. 85, Issue 13 https://doi.org/10.1103/physrevb.85.134109	journal	April 2012
The effect of A-site cation (Ln=La, Pr, Sm) on the crystal structure, conductivity and oxygen reduction properties of Sr-doped ferrite perovskites Ren, Yaoyu; Küngas, Rainer; Gorte, Raymond J. Solid State Ionics, Vol. 212 https://doi.org/10.1016/j.ssi.2012.02.028	journal	March 2012
Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin Ertekin, Elif; Winkler, Mark T.; Recht, Daniel Physical Review Letters, Vol. 108, Issue 2 https://doi.org/10.1103/physrevlett.108.026401	journal	January 2012
Mixture of Fuels Approach for the Synthesis of SrFeO _3−δ Nanocatalyst and Its Impact on the Catalytic Reduction of Nitrobenzene Naveenkumar, Akula; Kuruva, Praveena; Shivakumara, Chikkadasappa Inorganic Chemistry, Vol. 53, Issue 22 https://doi.org/10.1021/ic502121k	journal	October 2014
Intrinsic Material Properties Dictating Oxygen Vacancy Formation Energetics in Metal Oxides Deml, Ann M.; Holder, Aaron M.; O’Hayre, Ryan P. The Journal of Physical Chemistry Letters, Vol. 6, Issue 10 https://doi.org/10.1021/acs.jpclett.5b00710	journal	May 2015
Preparation and gas-sensing properties of perovskite-type SrFeO3 oxide Wang, Yude; Chen, Jingbo; Wu, Xinghui Materials Letters, Vol. 49, Issue 6 https://doi.org/10.1016/s0167-577x(00)00400-6	journal	July 2001
Oxygen-vacancy formation in LaMO3 (M=Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA+U levels Huang, Wen Lai; Zhu, Qingshan; Ge, Wei Computational Materials Science, Vol. 50, Issue 5 https://doi.org/10.1016/j.commatsci.2011.01.018	journal	March 2011
Nonlocal pseudopotentials and diffusion Monte Carlo Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M. The Journal of Chemical Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.460849	journal	September 1991
Multiferroic behavior of lanthanum orthoferrite (LaFeO3) Acharya, S.; Mondal, J.; Ghosh, S. Materials Letters, Vol. 64, Issue 3 https://doi.org/10.1016/j.matlet.2009.11.037	journal	February 2010
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4919242	journal	April 2015
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I. Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808 https://doi.org/10.1088/0953-8984/9/4/002	journal	January 1997
Calculations of Silicon Self-Interstitial Defects Leung, W. -K.; Needs, R. J.; Rajagopal, G. Physical Review Letters, Vol. 83, Issue 12 https://doi.org/10.1103/physrevlett.83.2351	journal	September 1999
Diffusion of oxide ion vacancies in perovskite-type oxides Ishigaki, Takamasa; Yamauchi, Shigeru; Kishio, Kohji Journal of Solid State Chemistry, Vol. 73, Issue 1 https://doi.org/10.1016/0022-4596(88)90067-9	journal	March 1988
Surface Exchange of Oxygen in La1−x Sr x FeO3−δ (x = 0, 0.1) Wærnhus, Ivar; Grande, Tor; Wiik, Kjell Topics in Catalysis, Vol. 54, Issue 13-15 https://doi.org/10.1007/s11244-011-9712-z	journal	August 2011
New theoretical investigation on the electronic structure and magnetic interaction for both cubic SrFeO3 and CaFeO3 oxides: Comparison between GGA and GGA+U approaches Hamdad, N.; Rozale, H.; Lakdja, A. Superlattices and Microstructures, Vol. 63 https://doi.org/10.1016/j.spmi.2013.08.002	journal	November 2013
Development of lanthanum ferrite SOFC cathodes Simner, S. P.; Bonnett, J. F.; Canfield, N. L. Journal of Power Sources, Vol. 113, Issue 1 https://doi.org/10.1016/s0378-7753(02)00455-x	journal	January 2003
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Defects and transport in SrFe1−xCoxO3−δ Holt, A.; Norby, T.; Glenne, R. Ionics, Vol. 5, Issue 5-6 https://doi.org/10.1007/bf02376010	journal	September 1999
Origin of colossal dielectric response in LaFeO3 Idrees, M.; Nadeem, M.; Atif, M. Acta Materialia, Vol. 59, Issue 4 https://doi.org/10.1016/j.actamat.2010.10.066	journal	February 2011
Finite-size errors in continuum quantum Monte Carlo calculations Drummond, N. D.; Needs, R. J.; Sorouri, A. Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/physrevb.78.125106	journal	September 2008
Neutron diffraction study of spin and charge ordering in SrFeO $_{3 - δ}$ Reehuis, M.; Ulrich, C.; Maljuk, A. Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/physrevb.85.184109	journal	May 2012
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A. The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934262	journal	October 2015
Theoretical calculations on layered perovskites: implications for photocatalysis Liu, Xiang; Sohlberg, Karl Complex Metals, Vol. 1, Issue 1 https://doi.org/10.1080/2164232x.2014.891950	journal	March 2014
Finite-size errors in quantum many-body simulations of extended systems Kent, P. R. C.; Hood, Randolph Q.; Williamson, A. J. Physical Review B, Vol. 59, Issue 3 https://doi.org/10.1103/physrevb.59.1917	journal	January 1999
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
Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U Gani, Terry Z. H.; Kulik, Heather J. Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00937	journal	November 2016
Point-defect optical transitions and thermal ionization energies from quantum Monte Carlo methods: Application to the $F$ -center defect in MgO Ertekin, Elif; Wagner, Lucas K.; Grossman, Jeffrey C. Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/physrevb.87.155210	journal	April 2013
Nonstoichiometry and defect structure of the perovskite-type oxides La1−xSrxFeO3−° Mizusaki, Junichiro; Yoshihiro, Masafumi; Yamauchi, Shigeru Journal of Solid State Chemistry, Vol. 58, Issue 2 https://doi.org/10.1016/0022-4596(85)90243-9	journal	July 1985
Finite-Size Correction in Many-Body Electronic Structure Calculations Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/physrevlett.100.126404	journal	March 2008
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947569	journal	May 2016
Band Structure and the Magnetic and Elastic Properties of SrFeO[sub 3] and LaFeO[sub 3] Perovskites Shein, I. R. Physics of the Solid State, Vol. 47, Issue 11 https://doi.org/10.1134/1.2131149	journal	January 2005
Oxide enthalpy of formation and band gap energy as accurate descriptors of oxygen vacancy formation energetics Deml, Ann M.; Stevanović, Vladan; Muhich, Christopher L. Energy & Environmental Science, Vol. 7, Issue 6 https://doi.org/10.1039/c3ee43874k	journal	January 2014
Competing Exchange Interactions on the Verge of a Metal-Insulator Transition in the Two-Dimensional Spiral Magnet ${Sr}_{3} {Fe}_{2} O_{7}$ Kim, J. -H.; Jain, Anil; Reehuis, M. Physical Review Letters, Vol. 113, Issue 14 https://doi.org/10.1103/physrevlett.113.147206	journal	October 2014
Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite Rached, H.; Rached, D.; Rabah, M. Physica B: Condensed Matter, Vol. 405, Issue 17 https://doi.org/10.1016/j.physb.2010.05.060	journal	September 2010
Accuracy of quantum Monte Carlo methods for point defects in solids Parker, William D.; Wilkins, John W.; Hennig, Richard G. physica status solidi (b), Vol. 248, Issue 2 https://doi.org/10.1002/pssb.201046149	journal	August 2010
Ab Initio DFT+U Analysis of Oxygen Vacancy Formation and Migration in La _1-x Sr _x FeO _3-δ ( x = 0, 0.25, 0.50) Ritzmann, Andrew M.; Muñoz-García, Ana B.; Pavone, Michele Chemistry of Materials, Vol. 25, Issue 15 https://doi.org/10.1021/cm401052w	journal	July 2013
Successes and failures of Hubbard-corrected density functional theory: The case of Mg doped LiCoO ₂ Santana, Juan A.; Kim, Jeongnim; Kent, P. R. C. The Journal of Chemical Physics, Vol. 141, Issue 16 https://doi.org/10.1063/1.4899040	journal	October 2014
Complete oxidation of hydrocarbons on YFeO3 and LaFeO3 catalysts Markova-Velichkova, M.; Lazarova, T.; Tumbalev, V. Chemical Engineering Journal, Vol. 231 https://doi.org/10.1016/j.cej.2013.07.029	journal	September 2013
Quantum-mechanics-based design principles for solid oxide fuel cell cathode materials Pavone, Michele; Ritzmann, Andrew M.; Carter, Emily A. Energy & Environmental Science, Vol. 4, Issue 12 https://doi.org/10.1039/c1ee02377b	journal	January 2011
Magnetic Structure of SrFeO ₃ Takeda, Takayoshi; Yamaguchi, Yasuo; Watanabe, Hiroshi Journal of the Physical Society of Japan, Vol. 33, Issue 4 https://doi.org/10.1143/jpsj.33.967	journal	October 1972
Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond Hood, Randolph Q.; Kent, P. R. C.; Needs, R. J. Physical Review Letters, Vol. 91, Issue 7 https://doi.org/10.1103/physrevlett.91.076403	journal	August 2003
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/physrevb.23.5048	journal	May 1981
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo Alfè, D.; Gillan, M. J. Physical Review B, Vol. 71, Issue 22 https://doi.org/10.1103/physrevb.71.220101	journal	June 2005
Understanding oxygen vacancy migration and clustering in barium strontiumcobalt iron oxide Gangopadhyay, Shruba; Masunov, Artëm E.; Inerbaev, Talgat Solid State Ionics, Vol. 181, Issue 23-24 https://doi.org/10.1016/j.ssi.2010.05.014	journal	August 2010
Formation and migration of oxygen vacancies in La _1−x Sr _x Co _1−y Fe _y O _3−δ perovskites: insight from ab initio calculations and comparison with Ba _1−x Sr _x Co _1−y Fe _y O _3−δ Mastrikov, Yuri A.; Merkle, Rotraut; Kotomin, Eugene A. Phys. Chem. Chem. Phys., Vol. 15, Issue 3 https://doi.org/10.1039/c2cp43557h	journal	January 2013
DFT study of the stability of oxygen vacancy in cubic ABO3 perovskites Su, Hai-Yan; Sun, Keju Journal of Materials Science, Vol. 50, Issue 4 https://doi.org/10.1007/s10853-014-8731-0	journal	December 2014
Highly sensitive humidity sensor based on high surface area mesoporous LaFeO3 prepared by a nanocasting route Zhao, Jing; Liu, Yinping; Li, Xiaowei Sensors and Actuators B: Chemical, Vol. 181 https://doi.org/10.1016/j.snb.2013.02.077	journal	May 2013
Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites Curnan, Matthew T.; Kitchin, John R. The Journal of Physical Chemistry C, Vol. 118, Issue 49 https://doi.org/10.1021/jp507957n	journal	November 2014
Antiferromagnetic structure of LaFeO3 from high resolution tof neutron diffraction Peterlin-Neumaier, T.; Steichele, E. Journal of Magnetism and Magnetic Materials, Vol. 59, Issue 3-4 https://doi.org/10.1016/0304-8853(86)90431-2	journal	June 1986
A high sensitivity gas sensor for formaldehyde based on silver doped lanthanum ferrite Zhang, Y. M.; Lin, Y. T.; Chen, J. L. Sensors and Actuators B: Chemical, Vol. 190 https://doi.org/10.1016/j.snb.2013.08.046	journal	January 2014
Hybrid algorithms in quantum Monte Carlo Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy Journal of Physics: Conference Series, Vol. 402 https://doi.org/10.1088/1742-6596/402/1/012008	journal	December 2012
Optimization of quantum Monte Carlo wave functions by energy minimization Toulouse, Julien; Umrigar, C. J. The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2437215	journal	February 2007
Synthesis and characterization of Mo-doped SrFeO3−δ as cathode materials for solid oxide fuel cells Xiao, Guoliang; Liu, Qiang; Wang, Siwei Journal of Power Sources, Vol. 202 https://doi.org/10.1016/j.jpowsour.2011.11.021	journal	March 2012
Evolution of Oxygen-Vacancy Ordered Crystal Structures in the Perovskite Series SrnFenO3n−1 (n=2, 4, 8, and ∞), and the Relationship to Electronic and Magnetic Properties Hodges, J. P.; Short, S.; Jorgensen, J. D. Journal of Solid State Chemistry, Vol. 151, Issue 2 https://doi.org/10.1006/jssc.1999.8640	journal	May 2000
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A. Physical Review B, Vol. 93, Issue 7 https://doi.org/10.1103/physrevb.93.075143	journal	February 2016
Finite-Size Error in Many-Body Simulations with Long-Range Interactions Chiesa, Simone; Ceperley, David M.; Martin, Richard M. Physical Review Letters, Vol. 97, Issue 7 https://doi.org/10.1103/physrevlett.97.076404	journal	August 2006
Ab initio evaluation of oxygen diffusivity in LaFeO ₃ : the role of lanthanum vacancies Ritzmann, Andrew M.; Muñoz-García, Ana B.; Pavone, Michele MRS Communications, Vol. 3, Issue 3 https://doi.org/10.1557/mrc.2013.28	journal	August 2013
Dopants to enhance SOFC cathodes based on Sr-doped LaFeO3 and LaMnO3 Bidrawn, F.; Kim, G.; Aramrueang, N. Journal of Power Sources, Vol. 195, Issue 3 https://doi.org/10.1016/j.jpowsour.2009.08.034	journal	February 2010
Band structure and optical transitions in LaFeO ₃ : theory and experiment Scafetta, Mark D.; Cordi, Adam M.; Rondinelli, James M. Journal of Physics: Condensed Matter, Vol. 26, Issue 50 https://doi.org/10.1088/0953-8984/26/50/505502	journal	November 2014
The influence of oxygen vacancies on the electronic and magnetic properties of perovskite-like SrFeO3-x Shein, I. R.; Kozhevnikov, V. L.; Ivanovskii, A. L. Journal of Physics and Chemistry of Solids, Vol. 67, Issue 7 https://doi.org/10.1016/j.jpcs.2006.01.108	journal	July 2006
Pressure-induced breakdown of a correlated system: The progressive collapse of the Mott-Hubbard state in $R {FeO}_{3}$ Xu, W. M.; Naaman, O.; Rozenberg, G. Kh. Physical Review B, Vol. 64, Issue 9 https://doi.org/10.1103/physrevb.64.094411	journal	August 2001
Photocatalytic activities of LaFeO3 and La2FeTiO6 in p-chlorophenol degradation under visible light Hu, Ruisheng; Li, Chun; Wang, Xin Catalysis Communications, Vol. 29 https://doi.org/10.1016/j.catcom.2012.09.012	journal	December 2012
Self-healing diffusion quantum Monte Carlo algorithms: Direct reduction of the fermion sign error in electronic structure calculations Reboredo, F. A.; Hood, R. Q.; Kent, P. R. C. Physical Review B, Vol. 79, Issue 19 https://doi.org/10.1103/physrevb.79.195117	journal	May 2009
Thermochemistry of La ₁ _- _x Sr _x FeO ₃ _- _δ Solid Solutions (0.0 ≤ x ≤ 1.0, 0.0 ≤ δ ≤ 0.5) Cheng, Jihong; Navrotsky, Alexandra; Zhou, Xiao-Dong Chemistry of Materials, Vol. 17, Issue 8 https://doi.org/10.1021/cm048613o	journal	April 2005

Cited By (4)

An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5037094	journal	August 2018
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response Jana, Subrata; Patra, Abhilash; Constantin, Lucian A. The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5131530	journal	January 2020
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1805.07406	text	January 2018

Similar Records

Oxygen-Vacancy-Induced Polar Behavior in (LaFeO₃)₂/(SrFeO₃) Superlattices

Journal Article · Tue Apr 15 00:00:00 EDT 2014 · Nano Letters · OSTI ID:1376467

Mishra, Rohan; Kim, Young-Min; Salafranca, Juan; +7 more

Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO₃-based Oxygen Sorbents

Journal Article · Wed Mar 17 00:00:00 EDT 2021 · Chemistry of Materials · OSTI ID:1376467

Wang, Xijun; Krzystowczyk, Emily; Dou, Jian; +1 more

Substituted SrFeO₃ as robust oxygen sorbents for thermochemical air separation: correlating redox performance with compositional and structural properties

Journal Article · Tue Mar 31 00:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1376467

Krzystowczyk, Emily; Wang, Xijun; Dou, Jian; +2 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemical compounds
Monte Carlo methods
Density functional theory
Crystal defects
Intermolecular forces

Title: Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3

Citation Formats

References (73)

Cited By (4)

Similar Records

Related Subjects

Title: Diffusion quantum Monte Carlo calculations of SrFeO₃ and LaFeO₃