Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces

Dholabhai, Pratik P.; Martinez, Enrique; Uberuaga, Blas P.

doi:10.1002/adts.201800095

Title: Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces

Journal Article · Mon Sep 24 00:00:00 EDT 2018 · Advanced Theory and Simulations

DOI:https://doi.org/10.1002/adts.201800095· OSTI ID:1483545

^[1]; Martinez, Enrique ^[2]; Uberuaga, Blas P. ^[2]

Rochester Inst. of Technology, NY (United States). School of Physics and Astronomy
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Abstract Complex oxide heterostructures and thin films have emerged as promising candidates for diverse applications. Lattice mismatch between the two oxides lead to the formation of misfit dislocations, which influence vital material features. Trivalent dopant segregation to misfit dislocations at semi‐coherent oxide heterointerfaces, while not well understood, is anticipated to impact interface‐governed properties. Here, atomistic simulations elucidating the influence of misfit dislocations on dopant segregation at SrTiO ₃ /MgO heterointerfaces are reported. SrO‐ and TiO ₂ ‐terminated interfaces that have differing misfit dislocation structure were considered for trivalent dopants segregation. At SrO‐terminated interface, dopants tend to segregate toward but not precisely to the heterointerface, whereas at TiO ₂ ‐terminated interface, dopants exhibit a thermodynamic preference to accumulate at the heterointerface. Most favorable segregation sites at SrO‐terminated interface are located within the coherent terrace, whereas those at TiO ₂ ‐terminated interface are at misfit dislocation intersections. Atomic layer chemistry and the resulting misfit dislocation structure at the heterointerface, along with concomitant strain at the heterointerface due to mismatched dopants, play a critical role in influencing the observed trends for dopant segregation. Overall, the present results offer a fundamental atomic scale perspective of dopant behavior at semi‐coherent complex oxide heterointerfaces and the interplay between dopant chemistry, interface chemistry, and misfit dislocation structure.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Rochester Inst. of Technology, NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); LANL Laboratory Directed Research and Development (LDRD) Program; Rochester Inst. of Technology (United States)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1483545

Alternate ID(s):: OSTI ID: 1472209

Report Number(s):: LA-UR-18-28638

Journal Information:: Advanced Theory and Simulations, Vol. 2, Issue 1; ISSN 2513-0390

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (72)

All-solid-state electric-double-layer transistor based on oxide ion migration in Gd-doped CeO ₂ on SrTiO ₃ single crystal Tsuchiya, Takashi; Terabe, Kazuya; Aono, Masakazu Applied Physics Letters, Vol. 103, Issue 7 https://doi.org/10.1063/1.4818736	journal	August 2013
Temperature Dependence Discontinuity in the Stability of Manganese-Doped Ceria Nanocrystals Wu, Longjia; Dholabhai, Pratik P.; Uberuaga, Blas P. Crystal Growth & Design, Vol. 17, Issue 2 https://doi.org/10.1021/acs.cgd.6b01193	journal	January 2017
Strongly enhanced oxygen ion transport through samarium-doped CeO2 nanopillars in nanocomposite films Yang, Sang Mo; Lee, Shinbuhm; Jian, Jie Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9588	journal	October 2015
Misfit Dislocation Guided Topographic and Conduction Patterning in Complex Oxide Epitaxial Thin Films Sandiumenge, Felip; Bagués, Núria; Santiso, José Advanced Materials Interfaces, Vol. 3, Issue 14 https://doi.org/10.1002/admi.201600106	journal	April 2016
Shape Transitions of Epitaxial Islands during Strained Layer Growth: Anatase ${TiO}_{2} (001)$ on ${SrTiO}_{3} (001)$ Marshall, Matthew S. J.; Castell, Martin R. Physical Review Letters, Vol. 102, Issue 14 https://doi.org/10.1103/PhysRevLett.102.146102	journal	April 2009
Catalysis by Doped Oxides McFarland, Eric W.; Metiu, Horia Chemical Reviews, Vol. 113, Issue 6 https://doi.org/10.1021/cr300418s	journal	December 2012
Defect association in acceptor-doped SrTiO ₃ : case study for Fe′TiV˙˙O and Mn″TiV˙˙O Merkle, Rotraut; Maier, Joachim Phys. Chem. Chem. Phys., Vol. 5, Issue 11 https://doi.org/10.1039/B300205P	journal	January 2003
Physics of SrTiO ₃ -based heterostructures and nanostructures: a review Pai, Yun-Yi; Tylan-Tyler, Anthony; Irvin, Patrick Reports on Progress in Physics, Vol. 81, Issue 3 https://doi.org/10.1088/1361-6633/aa892d	journal	February 2018
Probing dopant segregation in distinct cation sites at perovskite oxide polycrystal interfaces Yoon, Hye-In; Lee, Dong-Kyu; Bae, Hyung Bin Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01134-x	journal	November 2017
Influence of acceptor doping on ionic conductivity in alkali earth titanate perovskites Dunyushkina, L. A.; Mashkina, E. A.; Nechaev, I. Yu. Ionics, Vol. 8, Issue 3-4 https://doi.org/10.1007/BF02376082	journal	May 2002
Segregation of Mn ²⁺ Dopants as Interstitials in SrTiO ₃ Grain Boundaries Yang, Hao; Kotula, Paul G.; Sato, Yukio Materials Research Letters, Vol. 2, Issue 1 https://doi.org/10.1080/21663831.2013.856815	journal	October 2013
Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces Shutthanandan, Vaithiyalingam; Choudhury, Samrat; Manandhar, Sandeep Advanced Materials Interfaces, Vol. 4, Issue 14 https://doi.org/10.1002/admi.201700037	journal	April 2017
Cu2O/TiO2 heterostructure nanotube arrays prepared by an electrodeposition method exhibiting enhanced photocatalytic activity for CO2 reduction to methanol Wang, Junyi; Ji, Guangbin; Liu, Yousong Catalysis Communications, Vol. 46 https://doi.org/10.1016/j.catcom.2013.11.011	journal	February 2014
Influence of interfacial dislocations on hysteresis loops of ferroelectric films Li, Y. L.; Hu, S. Y.; Choudhury, S. Journal of Applied Physics, Vol. 104, Issue 10 https://doi.org/10.1063/1.3021354	journal	November 2008
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Atomic and electronic surface structures of dopants in oxides: STM and XPS of Nb- and La-doped SrTiO $_{3}$ (001) Marshall, Matthew S. J.; Newell, David T.; Payne, David J. Physical Review B, Vol. 83, Issue 3 https://doi.org/10.1103/PhysRevB.83.035410	journal	January 2011
The effects of lattice strain, dislocations, and microstructure on the transport properties of YSZ films Harrington, George F.; Cavallaro, Andrea; McComb, David W. Physical Chemistry Chemical Physics, Vol. 19, Issue 22 https://doi.org/10.1039/C7CP02017A	journal	January 2017
Solution Mechanisms for Dopant Oxides in Yttria Busker, Gerdjan; Chroneos, Alex; Grimes, Robin W. Journal of the American Ceramic Society, Vol. 82, Issue 6 https://doi.org/10.1111/j.1151-2916.1999.tb01954.x	journal	June 1999
Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures Garcia-Barriocanal, J.; Rivera-Calzada, A.; Varela, M. Science, Vol. 321, Issue 5889 https://doi.org/10.1126/science.1156393	journal	August 2008
Magnetization in electron- and Mn- doped SrTiO3 Choudhury, D.; Pal, B.; Sharma, A. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01433	journal	March 2013
Effect of Sintering Atmosphere on Grain Boundary Segregation and Grain Growth in Niobium-Doped SrTiO3 Chung, Sung-Yoon; Kang, Suk-Joong L.; Dravid, Vinayak P. Journal of the American Ceramic Society, Vol. 85, Issue 11 https://doi.org/10.1111/j.1151-2916.2002.tb00532.x	journal	November 2002
Theory of the Dielectric Constants of Alkali Halide Crystals Dick, B. G.; Overhauser, A. W. Physical Review, Vol. 112, Issue 1 https://doi.org/10.1103/PhysRev.112.90	journal	October 1958
Structure and Dielectric Properties of Re _0.02 Sr _0.97 TiO ₃ ( Re = La,Sm,Gd,Er) Ceramics for High-Voltage Capacitor Applications Shen, Zong-Yang; Hu, Qi-Guo; Li, Yue-Ming Journal of the American Ceramic Society, Vol. 96, Issue 8 https://doi.org/10.1111/jace.12364	journal	April 2013
Structural and electronic properties of $n$ -doped and $p$ -doped $Sr Ti O_{3}$ Luo, Weidong; Duan, Wenhui; Louie, Steven G. Physical Review B, Vol. 70, Issue 21 https://doi.org/10.1103/PhysRevB.70.214109	journal	December 2004
Dopant Segregation and Space Charge Effects in Proton-Conducting BaZrO ₃ Perovskites Shirpour, Mona; Rahmati, Behnaz; Sigle, Wilfried The Journal of Physical Chemistry C, Vol. 116, Issue 3 https://doi.org/10.1021/jp208213x	journal	November 2011
Control of epitaxial relationships of ZnO/SrTiO3 heterointerfaces by etching the substrate surface Jia, Caihong; Chen, Yonghai; Liu, Xianglin Nanoscale Research Letters, Vol. 8, Issue 1 https://doi.org/10.1186/1556-276X-8-23	journal	January 2013
Lattice relaxation and charge-transfer optical transitions due to self-trapped holes in nonstoichiometric LaMnO3 crystal Kovaleva, N. N.; Gavartin, J. L.; Shluger, A. L. Journal of Experimental and Theoretical Physics, Vol. 94, Issue 1 https://doi.org/10.1134/1.1448620	journal	January 2002
Scale Up and Anode Development for La-Doped SrTiO ₃ Anode-Supported SOFCs Savaniu, Cristian-Daniel; Miller, David N.; Irvine, John T. S. Journal of the American Ceramic Society, Vol. 96, Issue 6 https://doi.org/10.1111/jace.12325	journal	April 2013
Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces Choudhury, Samrat; Morgan, Dane; Uberuaga, Blas Pedro Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06533	journal	October 2014
Stabilization of MgAl2O4 spinel surfaces via doping Hasan, Md. M.; Dholabhai, Pratik P.; Castro, Ricardo H. R. Surface Science, Vol. 649 https://doi.org/10.1016/j.susc.2016.01.028	journal	July 2016
Low-Temperature Ionic Conductivity of an Acceptor-Doped Perovskite: I. Impedance of Single-Crystal SrTiO ₃ Maier, Russell A.; Randall, Clive A. Journal of the American Ceramic Society, Vol. 99, Issue 10 https://doi.org/10.1111/jace.14348	journal	June 2016
The classical equation of state of gaseous helium, neon and argon Buckingham, R. A. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 168, Issue 933, p. 264-283 https://doi.org/10.1098/rspa.1938.0173	journal	October 1938
Electronic and Chemical Properties of a Surface-Terminated Screw Dislocation in MgO McKenna, Keith P. Journal of the American Chemical Society, Vol. 135, Issue 50 https://doi.org/10.1021/ja408342z	journal	December 2013
Defect Distributions and Transport in Nanocomposites: A Theoretical Perspective Pedro Uberuaga, Blas; Martinez, Enrique; Bi, Zhenxing Materials Research Letters, Vol. 1, Issue 4 https://doi.org/10.1080/21663831.2013.805442	journal	July 2013
Electrical conductivity and segregation effects of doped SrTiO3 thin films Ohly, Christian; Hoffmann-Eifert, Susanne; Szot, Krzysztof Journal of the European Ceramic Society, Vol. 21, Issue 10-11 https://doi.org/10.1016/S0955-2219(01)00090-5	journal	January 2001
Local Structure and Energetics of Pr- and La-Doped SrTiO ₃ Grain Boundaries and the Influence on Core–Shell Structure Formation Dawson, James A.; Tanaka, Isao The Journal of Physical Chemistry C, Vol. 118, Issue 44 https://doi.org/10.1021/jp508444k	journal	October 2014
Breakthrough fuel cell technology using ceria-based multi-functional nanocomposites Zhu, Bin; Fan, Liangdong; Lund, Peter Applied Energy, Vol. 106 https://doi.org/10.1016/j.apenergy.2013.01.014	journal	June 2013
Linking Interfacial Step Structure and Chemistry with Locally Enhanced Radiation-Induced Amorphization at Oxide Heterointerfaces Aguiar, Jeffery A.; Dholabhai, Pratik P.; Bi, Zhenxing Advanced Materials Interfaces, Vol. 1, Issue 4 https://doi.org/10.1002/admi.201300142	journal	April 2014
Structure and segregation of dopant–defect complexes at grain boundaries in nanocrystalline doped ceria Dholabhai, Pratik P.; Aguiar, Jeffery A.; Wu, Longjia Physical Chemistry Chemical Physics, Vol. 17, Issue 23 https://doi.org/10.1039/C5CP02200B	journal	January 2015
Evidence of the pressure-induced conductivity switching of yttrium-doped SrTiO ₃ Dai, LiDong; Wu, Lei; Li, HePing Journal of Physics: Condensed Matter, Vol. 28, Issue 47 https://doi.org/10.1088/0953-8984/28/47/475501	journal	September 2016
Orientation-specific amorphization and intercalated recrystallization at ion-irradiated SrTiO ₃ /MgO interfaces Aguiar, Jeffery A.; Zhuo, Mujin; Bi, Zhenxing Journal of Materials Research, Vol. 29, Issue 16 https://doi.org/10.1557/jmr.2014.217	journal	August 2014
Cationic Surface Segregation in Donor-Doped SrTiO3 Under Oxidizing Conditions Meyer, René; Waser, Rainer; Helmbold, Julia Journal of Electroceramics, Vol. 9, Issue 2, p. 101-110 https://doi.org/10.1023/A:1022898104375	journal	November 2002
Optical spectroscopy of erbium-doped SrTiO3 crystals Potůček, Z.; Skvortsov, A. P.; Poletaev, N. K. Journal of Luminescence, Vol. 154 https://doi.org/10.1016/j.jlumin.2014.05.021	journal	October 2014
Dielectric measurements, Raman scattering and surface studies of Sm-doped SrTiO3 single crystal Maletic, S.; Popovic, D.; Dojcilovic, J. Journal of Alloys and Compounds, Vol. 496, Issue 1-2 https://doi.org/10.1016/j.jallcom.2010.02.022	journal	April 2010
Amphoteric doping of praseodymium Pr3+ in SrTiO3 grain boundaries Yang, H.; Lee, H. S.; Kotula, P. G. Applied Physics Letters, Vol. 106, Issue 12 https://doi.org/10.1063/1.4916223	journal	March 2015
On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding Longo, Valéria Moraes; das Graça Sampaio Costa, Maria; Zirpole Simões, Alexandre Physical Chemistry Chemical Physics, Vol. 12, Issue 27 https://doi.org/10.1039/b923281h	journal	January 2010
δ-Doping Effects on Electronic and Energetic Properties of LaAlO ₃ /SrTiO ₃ Heterostructure: First-Principles Analysis of 23 Transition-Metal Dopants Cheng, Jianli; Wang, Yaqin; Luo, Jian Advanced Materials Interfaces, Vol. 4, Issue 21 https://doi.org/10.1002/admi.201700579	journal	August 2017
Role of the interface on radiation damage in the SrTiO ₃ /LaAlO ₃ heterostructure under Ne ²⁺ ion irradiation Bi, Zhenxing; Uberuaga, Blas P.; Vernon, L. J. Journal of Applied Physics, Vol. 115, Issue 12 https://doi.org/10.1063/1.4870052	journal	March 2014
Self-Arranged Misfit Dislocation Network Formation upon Strain Release in La _0.7 Sr _0.3 MnO ₃ /LaAlO ₃ (100) Epitaxial Films under Compressive Strain Santiso, José; Roqueta, Jaume; Bagués, Núria ACS Applied Materials & Interfaces, Vol. 8, Issue 26 https://doi.org/10.1021/acsami.6b02896	journal	June 2016
Origin of Interface Magnetism in ${BiMnO}_{3} / {SrTiO}_{3}$ and ${LaAlO}_{3} / {SrTiO}_{3}$ Heterostructures Salluzzo, M.; Gariglio, S.; Stornaiuolo, D. Physical Review Letters, Vol. 111, Issue 8 https://doi.org/10.1103/PhysRevLett.111.087204	journal	August 2013
Low-Temperature Superionic Conductivity in Strained Yttria-Stabilized Zirconia Sillassen, Michael; Eklund, Per; Pryds, Nini Advanced Functional Materials, Vol. 20, Issue 13 https://doi.org/10.1002/adfm.201000071	journal	May 2010
Defect cluster formation in M2O3-doped cubic ZrO2 Zacate, M. Solid State Ionics, Vol. 128, Issue 1-4 https://doi.org/10.1016/S0167-2738(99)00348-3	journal	February 2000
Ionic conductivity in oxide heterostructures: the role of interfaces Fabbri, Emiliana; Pergolesi, Daniele; Traversa, Enrico Science and Technology of Advanced Materials, Vol. 11, Issue 5 https://doi.org/10.1088/1468-6996/11/5/054503	journal	October 2010
Optimization of Flux Pinning in Bulk Melt Textured 1-2-3 Superconductors: Bringing Dislocations under Control Sandiumenge, F.; Puig, T.; Rabier, J. Advanced Materials, Vol. 12, Issue 5 https://doi.org/10.1002/(SICI)1521-4095(200003)12:5<375::AID-ADMA375>3.0.CO;2-9	journal	March 2000
Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces Dholabhai, Pratik P.; Pilania, Ghanshyam; Aguiar, Jeffery A. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6043	journal	September 2014
Ionic conductivity and activation energy for oxygen ion transport in superlattices—the semicoherent multilayer system YSZ (ZrO2 + 9.5 mol% Y2O3)/Y2O3 Korte, C.; Peters, A.; Janek, J. Physical Chemistry Chemical Physics, Vol. 10, Issue 31 https://doi.org/10.1039/b801675e	journal	January 2008
Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides Sickafus, Kurt E.; Grimes, Robin W.; Valdez, James A. Nature Materials, Vol. 6, Issue 3 https://doi.org/10.1038/nmat1842	journal	February 2007
Emergent phenomena at oxide interfaces Hwang, H. Y.; Iwasa, Y.; Kawasaki, M. Nature Materials, Vol. 11, Issue 2 https://doi.org/10.1038/nmat3223	journal	January 2012
Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory Benedek, Nicole A.; Chua, Alvin L. -S.; Elsässer, Christian Physical Review B, Vol. 78, Issue 6 https://doi.org/10.1103/PhysRevB.78.064110	journal	August 2008
High-frequency electron paramagnetic resonance investigation of Mn3+ centers in SrTiO3 Azamat, D. V.; Badalyan, A. G.; Dejneka, A. Journal of Physics and Chemistry of Solids, Vol. 73, Issue 7 https://doi.org/10.1016/j.jpcs.2012.02.009	journal	July 2012
Interface Energies of Nanocrystalline Doped Ceria: Effects of Manganese Segregation Wu, Longjia; Aguiar, Jeffery A.; Dholabhai, Pratik P. The Journal of Physical Chemistry C, Vol. 119, Issue 49 https://doi.org/10.1021/acs.jpcc.5b09255	journal	November 2015
Segregation of xenon to dislocations and grain boundaries in uranium dioxide Nerikar, P. V.; Parfitt, D. C.; Casillas Trujillo, L. A. Physical Review B, Vol. 84, Issue 17 https://doi.org/10.1103/PhysRevB.84.174105	journal	November 2011
On the mobility of carriers at semi-coherent oxide heterointerfaces Dholabhai, Pratik P.; Martínez, Enrique; Brown, Nicholas T. Physical Chemistry Chemical Physics, Vol. 19, Issue 34 https://doi.org/10.1039/C7CP04884J	journal	January 2017
Cation Size Mismatch and Charge Interactions Drive Dopant Segregation at the Surfaces of Manganite Perovskites Lee, Wonyoung; Han, Jeong Woo; Chen, Yan Journal of the American Chemical Society, Vol. 135, Issue 21 https://doi.org/10.1021/ja3125349	journal	May 2013
Dopant size effects on novel functionalities: High-temperature interfacial superconductivity Suyolcu, Y. Eren; Wang, Yi; Baiutti, Federico Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-00539-4	journal	March 2017
Defect interactions with stepped CeO ₂ /SrTiO ₃ interfaces: Implications for radiation damage evolution and fast ion conduction Dholabhai, Pratik P.; Aguiar, Jeffery A.; Misra, Amit The Journal of Chemical Physics, Vol. 140, Issue 19 https://doi.org/10.1063/1.4876225	journal	May 2014
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
Monitoring the Structural and Vibrational Properties in RE-Doped SrTiO ₃ Ceramic Powders Abreu, Yuslín G.; Soares, Julia C.; Moreira, Roberto L. The Journal of Physical Chemistry C, Vol. 120, Issue 30 https://doi.org/10.1021/acs.jpcc.6b05128	journal	July 2016
Electrical Properties of Yttrium-Doped Strontium Titanate under Reducing Conditions Hui, Shiqiang; Petric, Anthony Journal of The Electrochemical Society, Vol. 149, Issue 1, p. J1-J10 https://doi.org/10.1149/1.1420706	journal	January 2002
Materials for Intermediate-Temperature Solid-Oxide Fuel Cells Kilner, John A.; Burriel, Mónica Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113426	journal	July 2014
Magnetization in electron- and Mn- doped SrTiO3 Choudhury, D.; Pal, B.; Sharma, A. arXiv https://doi.org/10.48550/arxiv.1310.1461	text	January 2013
Physics of SrTiO$_3$-based heterostructures and nanostructures: a review Pai, Yun-Yi; Tylan-Tyler, Anthony; Irvin, Patrick arXiv https://doi.org/10.48550/arxiv.1702.07690	text	January 2017

Cited By (3)

Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations Dholabhai, Pratik P.; Uberuaga, Blas P. Advanced Theory and Simulations, Vol. 2, Issue 9 https://doi.org/10.1002/adts.201900078	journal	June 2019
Atomic-scale structure of misfit dislocations in CeO ₂ /MgO heterostructures and thermodynamic stability of dopant–defect complexes at the heterointerface Dholabhai, Pratik P. Physical Chemistry Chemical Physics, Vol. 21, Issue 37 https://doi.org/10.1039/c9cp03727f	journal	January 2019
Semicoherent oxide heterointerfaces: Structure, properties, and implications Uberuaga, Blas Pedro; Dholabhai, Pratik P.; Pilania, Ghanshyam APL Materials, Vol. 7, Issue 10 https://doi.org/10.1063/1.5121027	journal	October 2019

Figures / Tables (6)

Similar Records

On the mobility of carriers at semi-coherent oxide heterointerfaces

Journal Article · Thu Aug 17 00:00:00 EDT 2017 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1483545

Dholabhai, Pratik P.; Martinez, Enrique Saez; Brown, Nicholas Taylor; +1 more

Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations

Journal Article · Mon Jun 24 00:00:00 EDT 2019 · Advanced Theory and Simulations · OSTI ID:1483545

Dholabhai, Pratik P.; Uberuaga, Blas P.

Atomistic structure of misfit dislocations in SrZrO{sub 3}/SrTiO{sub 3} interfaces

Journal Article · Fri Dec 11 00:00:00 EST 1998 · Acta Materialia · OSTI ID:1483545

Ernst, F; Ruehle, M; Recnik, A; +2 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
atomistic simulations
complex oxide heterostructures
dopant segregation
misfit dislocations
strain at heterointerfaces