Existence of La-site antisite defects in LaMO3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo

Ichibha, Tom; Saritas, Kayahan; Krogel, Jaron T.; Luo, Ye; Kent, Paul C.; Reboredo, Fernando A.

doi:10.1038/s41598-023-33578-1

Title: Existence of La-site antisite defects in LaMO₃ (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo

Journal Article · Tue Apr 25 00:00:00 EDT 2023 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-023-33578-1· OSTI ID:1972588

^[1];

^[2];

^[2]; Luo, Ye ^[3];

^[2];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Japan Advanced Institute of Science and Technology, Nomi (Japan)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

The properties of LaMO₃ (M: 3d transition metal) perovskite crystals are significantly dependent on point defects, whether introduced accidentally or intentionally. The most studied defects in La-based perovskites are the oxygen vacancies and doping impurities on the La and M sites. Here, we identify that intrinsic antisite defects, the replacement of La by the transition metal, M, can be formed under M-rich and O-poor growth conditions, based on results of an accurate many-body ab initio approach. Our fixed-node diffusion Monte Carlo (FNDMC) calculations of LaMO₃ (M = Mn, Fe, and Co) find that such antisite defects can have low formation energies and are magnetized. Complementary density functional theory (DFT)-based calculations show that Mn antisite defects in LaMnO₃ may cause the p-type electronic conductivity. These features could affect spintronics, redox catalysis, and other broad applications. Our bulk validation studies establish that FNDMC reproduces the antiferromagnetic state of LaMnO₃, whereas DFT with PBE (Perdew–Burke–Ernzerhof), SCAN (strongly constrained and appropriately normed), and the LDA+U (local density approximation with Coulomb U) functionals all favor ferromagnetic states, at variance with experiment.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Argonne Leadership Computing Facility (ALCF)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357

OSTI ID:: 1972588

Alternate ID(s):: OSTI ID: 1972546

Journal Information:: Scientific Reports, Vol. 13, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (106)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
An effective method for enhancing oxygen evolution kinetics of LaMO3 (M = Ni, Co, Mn) perovskite catalysts and its application to a rechargeable zinc–air battery Li, Zhishan; Lv, Lin; Ao, Xiang Applied Catalysis B: Environmental, Vol. 262 https://doi.org/10.1016/j.apcatb.2019.118291	journal	March 2020
Antisite defects and traps in perovskite $Y Al O_{3}$ and $Lu Al O_{3}$ : Density functional calculations Singh, D. J. Physical Review B, Vol. 76, Issue 21 https://doi.org/10.1103/PhysRevB.76.214115	journal	December 2007
Electronic Origin and Kinetic Feasibility of the Lattice Oxygen Participation During the Oxygen Evolution Reaction on Perovskites Yoo, Jong Suk; Liu, Yusu; Rong, Xi The Journal of Physical Chemistry Letters, Vol. 9, Issue 7 https://doi.org/10.1021/acs.jpclett.8b00154	journal	March 2018
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Orbital Order and Possible Superconductivity in ${LaNiO}_{3} / {LaMO}_{3}$ Superlattices Chaloupka, Jiří; Khaliullin, Giniyat Physical Review Letters, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevLett.100.016404	journal	January 2008
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
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Large low-field magnetoresistance in La0.7Ca0.3MnO3 induced by artificial grain boundaries Mathur, N. D.; Burnell, G.; Isaac, S. P. Nature, Vol. 387, Issue 6630 https://doi.org/10.1038/387266a0	journal	May 1997
The Defect Chemistry of LaMnO3+δ van Roosmalen, J. A. M.; Cordfunke, E. H. P. Journal of Solid State Chemistry, Vol. 110, Issue 1 https://doi.org/10.1006/jssc.1994.1144	journal	May 1994
Adsorption of atomic and molecular oxygen on the LaMnO3(001) surface: ab initio supercell calculations and thermodynamics Kotomin, Eugene A.; Mastrikov, Yuri A.; Heifets, Eugene Physical Chemistry Chemical Physics, Vol. 10, Issue 31 https://doi.org/10.1039/B804378G	journal	January 2008
Binding energies of trions and biexcitons in two-dimensional semiconductors from diffusion quantum Monte Carlo calculations Szyniszewski, M.; Mostaani, E.; Drummond, N. D. Physical Review B, Vol. 95, Issue 8 https://doi.org/10.1103/PhysRevB.95.081301	journal	February 2017
On the effective lattice parameter of binary alloys Lubarda, V. A. Mechanics of Materials, Vol. 35, Issue 1-2 https://doi.org/10.1016/S0167-6636(02)00196-5	journal	January 2003
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells Kuklja, M. M.; Kotomin, E. A.; Merkle, R. Physical Chemistry Chemical Physics, Vol. 15, Issue 15 https://doi.org/10.1039/C3CP44363A	journal	January 2013
Compton profile of ${VO}_{2}$ across the metal-insulator transition: Evidence of a non-Fermi liquid metal Kylänpää, Ilkka; Luo, Ye; Heinonen, Olle Physical Review B, Vol. 99, Issue 7 https://doi.org/10.1103/PhysRevB.99.075154	journal	February 2019
Neutron-diffraction study of the Jahn-Teller transition in stoichiometric ${LaMnO}_{3}$ Rodríguez-Carvajal, J.; Hennion, M.; Moussa, F. Physical Review B, Vol. 57, Issue 6 https://doi.org/10.1103/PhysRevB.57.R3189	journal	February 1998
Doping and defect association in AZrO₃(A = Ca, Ba) and LaMO₃(M = Sc, Ga) perovskite-type ionic conductors Islam, M. Saiful; Slater, Peter R.; Tolchard, Julian R. Dalton Transactions, Vol. 0, Issue 19, p. 3061-3066 https://doi.org/10.1039/b402669c	journal	January 2004
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
Neutron-diffraction study of the magnetic properties of perovskite-like compounds LaBO3 Koehler, W. C.; Wollan, E. O. Journal of Physics and Chemistry of Solids, Vol. 2, Issue 2 https://doi.org/10.1016/0022-3697(57)90095-1	journal	April 1957
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
A Thin Film Approach to Engineering Functionality into Oxides Schlom, Darrell G.; Chen, Long-Qing; Pan, Xiaoqing Journal of the American Ceramic Society, Vol. 91, Issue 8 https://doi.org/10.1111/j.1551-2916.2008.02556.x	journal	August 2008
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite ${TiO}_{2}$ polymorphs Trail, John; Monserrat, Bartomeu; López Ríos, Pablo Physical Review B, Vol. 95, Issue 12 https://doi.org/10.1103/PhysRevB.95.121108	journal	March 2017
LaMnO3 perovskites via a facile nickel substitution strategy for boosting propane combustion performance Zhang, Chuanhui; Zeng, Kai; Wang, Chao Ceramics International, Vol. 46, Issue 5 https://doi.org/10.1016/j.ceramint.2019.11.153	journal	April 2020
Materials Data on LaCoO3 by Materials Project Available, None LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) https://doi.org/10.17188/1193834	dataset	January 2020
Electronic structure of ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by photoemission and x-ray-absorption spectroscopy Saitoh, T.; Bocquet, A. E.; Mizokawa, T. Physical Review B, Vol. 51, Issue 20 https://doi.org/10.1103/PhysRevB.51.13942	journal	May 1995
New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study Ichibha, Tom; Hou, Zhufeng; Hongo, Kenta Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-01668-6	journal	May 2017
Materials Data on Co3O4 by Materials Project Available, None LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) https://doi.org/10.17188/1193429	dataset	January 2020
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First principles investigation on the band gap of the ground state of Ma, Chun-Lan; Cang, Jun Solid State Communications, Vol. 150, Issue 41-42 https://doi.org/10.1016/j.ssc.2010.08.023	journal	November 2010
Perspective: Fifty years of density-functional theory in chemical physics Becke, Axel D. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869598	journal	May 2014
Electronic and magnetic structure of ${La}_{0.875} {Sr}_{0.125} Mn O_{3}$ calculated by means of hybrid density-functional theory Piskunov, Sergei; Spohr, Eckhard; Jacob, Timo Physical Review B, Vol. 76, Issue 1 https://doi.org/10.1103/PhysRevB.76.012410	journal	July 2007
Compositional and gate tuning of the interfacial conductivity in LaAlO₃/LaTiO₃/SrTiO₃ heterostructures Hosoda, Masayuki; Bell, Christopher; Hikita, Yasuyuki Applied Physics Letters, Vol. 102, Issue 9 https://doi.org/10.1063/1.4794410	journal	March 2013
Determination of electronic band structures of ${CaMnO}_{3}$ and ${LaMnO}_{3}$ using optical-conductivity analyses Jung, J. H.; Kim, K. H.; Eom, D. J. Physical Review B, Vol. 55, Issue 23 https://doi.org/10.1103/PhysRevB.55.15489	journal	June 1997
Insulator–Metal Transitions, Giant Magnetoresistance, and Related Aspects of the Cation-Deficient LaMnO3Compositions La1−δMnO3and LaMn1−δ′O3 Arulraj, Anthony; Mahesh, R.; Subbanna, G. N. Journal of Solid State Chemistry, Vol. 127, Issue 1 https://doi.org/10.1006/jssc.1996.0360	journal	November 1996
Probing Co- and Fe-doped LaMO₃(M = Ga, Al) perovskites as thermal sensors Toulemonde, Olivier; Devoti, Alexis; Rosa, Patrick Dalton Transactions, Vol. 47, Issue 2 https://doi.org/10.1039/c7dt03647g	journal	January 2018
Theoretical study of electronic, magnetic, and structural properties of α- ${Fe}_{2}$ $O_{3}$ (hematite) Catti, M.; Valerio, G.; Dovesi, R. Physical Review B, Vol. 51, Issue 12 https://doi.org/10.1103/PhysRevB.51.7441	journal	March 1995
Synthesis of perovskite-type (La1−xCax)FeO3 (0≤x≤0.2) at low temperature Taguchi, Hideki; Masunaga, Yoshiaki; Hirota, Ken Materials Research Bulletin, Vol. 40, Issue 5 https://doi.org/10.1016/j.materresbull.2005.02.009	journal	May 2005
Vibrational and electrical properties of hexagonal La2O3 films Scarel, G.; Debernardi, A.; Tsoutsou, D. Applied Physics Letters, Vol. 91, Issue 10 https://doi.org/10.1063/1.2779108	journal	September 2007
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo Krogel, Jaron T.; Kent, P. R. C. The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4986951	journal	June 2017
The effects of Co ₃ O ₄ on the structure and unusual magnetism of LaCoO ₃ Durand, A. M.; Hamil, T. J.; Belanger, D. P. Journal of Physics: Condensed Matter, Vol. 27, Issue 12 https://doi.org/10.1088/0953-8984/27/12/126001	journal	March 2015
Tight-binding theory of manganese and iron oxides Harrison, Walter A. Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/PhysRevB.77.245103	journal	June 2008
The effects of pressure and temperature on nonstoichiometric wüstite, Fe_xO: The iron-rich phase boundary McCammon, C. A.; Liu, Lin-gun Physics and Chemistry of Minerals, Vol. 10, Issue 3, p. 106-113 https://doi.org/10.1007/bf00309644	journal	February 1984
Sensing behavior of mixed potential NO2 sensors equipped with LaMO3 (M = Fe or Cr) sensing electrodes Sun, Xia; Zhang, Cheng; Feng, Tao Ionics, Vol. 21, Issue 6 https://doi.org/10.1007/s11581-014-1338-2	journal	December 2014
Local structure of potassium doped nickel oxide: A combined experimental-theoretical study Wrobel, Friederike; Shin, Hyeondeok; Sterbinsky, George E. Physical Review Materials, Vol. 3, Issue 11 https://doi.org/10.1103/PhysRevMaterials.3.115003	journal	November 2019
The role of oxygen vacancies of ABO ₃ perovskite oxides in the oxygen reduction reaction Ji, Qianqian; Bi, Lei; Zhang, Jintao Energy & Environmental Science, Vol. 13, Issue 5 https://doi.org/10.1039/D0EE00092B	journal	January 2020
Phase stability of TiO ₂ polymorphs from diffusion Quantum Monte Carlo Luo, Ye; Benali, Anouar; Shulenburger, Luke New Journal of Physics, Vol. 18, Issue 11 https://doi.org/10.1088/1367-2630/18/11/113049	journal	November 2016
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
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
Monte-Carlo solution of Schrödinger's equation Grimm, R. C.; Storer, R. G. Journal of Computational Physics, Vol. 7, Issue 1 https://doi.org/10.1016/0021-9991(71)90054-4	journal	February 1971
Electron-spectroscopy study of the semiconductor-metal transition in ${La}_{1 - x}$ ${Sr}_{x}$ ${CoO}_{3}$ Chainani, A.; Mathew, M.; Sarma, D. D. Physical Review B, Vol. 46, Issue 16 https://doi.org/10.1103/PhysRevB.46.9976	journal	October 1992
Structural, electronic, and magnetic properties of bulk and epitaxial ${LaCoO}_{3}$ through diffusion Monte Carlo Saritas, Kayahan; Krogel, Jaron T.; Okamoto, Satoshi Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/PhysRevMaterials.3.124414	journal	December 2019
Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation Peng, Haowei; Lany, Stephan Physical Review B, Vol. 87, Issue 17 https://doi.org/10.1103/PhysRevB.87.174113	journal	May 2013
Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules Doblhoff-Dier, Katharina; Meyer, Jörg; Hoggan, Philip E. Journal of Chemical Theory and Computation, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jctc.6b00160	journal	May 2016
Quantum chemistry by random walk. H ² P , H ⁺ ₃ D _{3 h} ¹ A ′ ₁ , H ₂ ³ Σ ⁺ _u , H ₄ ¹ Σ ⁺ _g , Be ¹ S Anderson, James B. The Journal of Chemical Physics, Vol. 65, Issue 10 https://doi.org/10.1063/1.432868	journal	November 1976
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Cohesive Energies and Enthalpies: Complexities, Confusions, and Corrections Glasser, Leslie; Sheppard, Drew A. Inorganic Chemistry, Vol. 55, Issue 14 https://doi.org/10.1021/acs.inorgchem.6b01056	journal	June 2016
Oxygen nonstoichiometry, defect structure and defect-induced expansion of undoped perovskite LaMnO3±δ Zuev, A. Yu.; Tsvetkov, D. S. Solid State Ionics, Vol. 181, Issue 11-12 https://doi.org/10.1016/j.ssi.2010.02.024	journal	April 2010
A comprehensive understanding of structure and site occupancy of Y in Y-doped BaZrO3 Han, Donglin; Kishida, Kyosuke; Shinoda, Kozo Journal of Materials Chemistry A, Vol. 1, Issue 9 https://doi.org/10.1039/C2TA00675H	journal	January 2013
Diffusion Monte Carlo: A pathway towards an accurate theoretical description of manganese oxides Saritas, Kayahan; Krogel, Jaron T.; Kent, P. R. C. Physical Review Materials, Vol. 2, Issue 8 https://doi.org/10.1103/PhysRevMaterials.2.085801	journal	August 2018
Materials Data on Co by Materials Project Available, None LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) https://doi.org/10.17188/1263614	dataset	January 2020
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Standard enthalpy of formation of LaCoO3(cr) Solov’ev, S. N.; Dupal, A. Ya.; Shatalov, K. I. Russian Journal of Physical Chemistry, Vol. 80, Issue 12 https://doi.org/10.1134/s0036024406120314	journal	December 2006
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo Kent, P. R. C.; Annaberdiyev, Abdulgani; Benali, Anouar The Journal of Chemical Physics, Vol. 152, Issue 17 https://doi.org/10.1063/5.0004860	journal	May 2020
Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric ${VO}_{2}$ Ganesh, P.; Lechermann, Frank; Kylänpää, Ilkka Physical Review B, Vol. 101, Issue 15 https://doi.org/10.1103/PhysRevB.101.155129	journal	April 2020
Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075209	journal	February 2017
Energetic stability and magnetic properties of MnO in the rocksalt, wurtzite, and zinc-blende structures: Influence of exchange and correlation Schrön, A.; Rödl, C.; Bechstedt, F. Physical Review B, Vol. 82, Issue 16 https://doi.org/10.1103/PhysRevB.82.165109	journal	October 2010
Magnetism and phase transitions in LaCoO ₃ Durand, A. M.; Belanger, D. P.; Booth, C. H. Journal of Physics: Condensed Matter, Vol. 25, Issue 38 https://doi.org/10.1088/0953-8984/25/38/382203	journal	August 2013
Strain Control of Oxygen Vacancies in Epitaxial Strontium Cobaltite Films Petrie, Jonathan R.; Mitra, Chandrima; Jeen, Hyoungjeen Advanced Functional Materials, Vol. 26, Issue 10 https://doi.org/10.1002/adfm.201504868	journal	January 2016
Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH) ₆ ] ²⁺ Fumanal, Maria; Wagner, Lucas K.; Sanvito, Stefano Journal of Chemical Theory and Computation, Vol. 12, Issue 9 https://doi.org/10.1021/acs.jctc.6b00332	journal	August 2016
Materials Data on La2O3 by Materials Project Available, None LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States) https://doi.org/10.17188/1199085	dataset	January 2020
A simple model of the giant magnetoresistance in doped LaMnO3 perovskite Zhang, Weiyi; Zhuang, Min; Xia, Ke Physics Letters A, Vol. 237, Issue 1-2 https://doi.org/10.1016/s0375-9601(97)00838-4	journal	December 1997
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
Origin of the net magnetic moment in LaCoO3 Kaminsky, G. M.; Belanger, D. P.; Ye, F. Physical Review B, Vol. 97, Issue 2 https://doi.org/10.1103/PhysRevB.97.024418	journal	January 2018
Solubility of transition metal interstitials in proton conducting BaZrO₃ and similar perovskite oxides Polfus, Jonathan M.; Fontaine, Marie-Laure; Thøgersen, Annett Journal of Materials Chemistry A, Vol. 4, Issue 21 https://doi.org/10.1039/C6TA02377K	journal	January 2016
Prediction for the singlet-triplet excitation energy for the spinel ${MgTi}_{2} O_{4}$ using first-principles diffusion Monte Carlo Busemeyer, Brian; MacDougall, Gregory J.; Wagner, Lucas K. Physical Review B, Vol. 99, Issue 8 https://doi.org/10.1103/PhysRevB.99.081118	journal	February 2019
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
High temperature calcination for analyzing influence of 3d transition metals on gas sensing performance of mixed potential sensor Pt/YSZ/LaMO3 (M = Mn, Fe, Co, Ni) Tho, Nguyen Duc; Huong, Do Van; Giang, Ho Truong Electrochimica Acta, Vol. 190 https://doi.org/10.1016/j.electacta.2015.12.205	journal	February 2016
Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes Mastrikov, Yuri A.; Merkle, Rotraut; Kotomin, Eugene A. Journal of Materials Chemistry A, Vol. 6, Issue 25 https://doi.org/10.1039/C8TA02058B	journal	January 2018
Two-dimensional superconductivity at a Mott insulator/band insulator interface LaTiO3/SrTiO3 Biscaras, J.; Bergeal, N.; Kushwaha, A. Nature Communications, Vol. 1, Issue 1 https://doi.org/10.1038/ncomms1084	journal	October 2010
Accurate and efficient algorithm for Bader charge integration Yu, Min; Trinkle, Dallas R. The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553716	journal	February 2011
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of ${Ca}_{2} {CuO}_{3}$ Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031003	journal	July 2014
Ferromagnetism and optical properties of La1 − xAl x FeO3 nanopowders Janbutrach, Yutana; Hunpratub, Sitchai; Swatsitang, Ekaphan Nanoscale Research Letters, Vol. 9, Issue 1 https://doi.org/10.1186/1556-276X-9-498	journal	September 2014
Direct observation of the alignment of ferromagnetic spins by antiferromagnetic spins Nolting, F.; Scholl, A.; Stöhr, J. Nature, Vol. 405, Issue 6788 https://doi.org/10.1038/35015515	journal	June 2000
Ti interstitial flows giving rutile ${TiO}_{2}$ reoxidation process enhancement in (001) surface Ichibha, Tom; Benali, Anouar; Hongo, Kenta Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/PhysRevMaterials.3.125801	journal	December 2019
Ab initio study of vacancy formation in cubic LaMnO ₃ and SmCoO ₃ as cathode materials in solid oxide fuel cells Olsson, Emilia; Aparicio-Anglès, Xavier; de Leeuw, Nora H. The Journal of Chemical Physics, Vol. 145, Issue 1 https://doi.org/10.1063/1.4954939	journal	July 2016
Dopant Substitution and Ion Migration in the LaGaO ₃ -Based Oxygen Ion Conductor Khan, M. S.; Islam, M. S.; Bates, D. R. The Journal of Physical Chemistry B, Vol. 102, Issue 17 https://doi.org/10.1021/jp972819d	journal	April 1998
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
Synchrotron X-ray study of the electron density in α-Fe ₂ O ₃ Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R. Acta Crystallographica Section B Structural Science, Vol. 50, Issue 4 https://doi.org/10.1107/S0108768194002284	journal	August 1994
First-principles study on the phase diagram and multiferroic properties of (SrCoO3)1/(SrTiO3)1 superlattices Song, Guang; Zhang, Weiyi Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04564	journal	April 2014
Diffusion quantum Monte Carlo calculations of SrFeO ₃ and LaFeO ₃ Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 147, Issue 3 https://doi.org/10.1063/1.4994083	journal	July 2017
Structure, electron-transport properties, and giant magnetoresistance of hole-doped ${LaMnO}_{3}$ systems Mahendiran, R.; Tiwary, S. K.; Raychaudhuri, A. K. Physical Review B, Vol. 53, Issue 6 https://doi.org/10.1103/physrevb.53.3348	journal	February 1996
Superconducting Interfaces Between Insulating Oxides Reyren, N.; Thiel, S.; Caviglia, A. D. Science, Vol. 317, Issue 5842 https://doi.org/10.1126/science.1146006	journal	August 2007
Spin orientation, structure, morphology, and magnetic properties of hematite nanoparticles Xu, S.; Habib, A. H.; Gee, S. H. Journal of Applied Physics, Vol. 117, Issue 17 https://doi.org/10.1063/1.4914059	journal	May 2015
`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D. Journal of Physics: Condensed Matter, Vol. 30, Issue 19 https://doi.org/10.1088/1361-648x/aab9c3	journal	April 2018
Phase transition and high-pressure behavior of divalent metal oxides Jog, K. N.; Singh, R. K.; Sanyal, S. P. Physical Review B, Vol. 31, Issue 9 https://doi.org/10.1103/PhysRevB.31.6047	journal	May 1985
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Origin of metal-insulator transitions in correlated perovskite metals Bennett, M. Chandler; Hu, Guoxiang; Wang, Guangming Physical Review Research, Vol. 4, Issue 2 https://doi.org/10.1103/PhysRevResearch.4.L022005	journal	April 2022
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
Ab initio energetics of $La B O_{3} (001)$ ( $B = Mn$ , Fe, Co, and Ni) for solid oxide fuel cell cathodes Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan Physical Review B, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevB.80.224101	journal	December 2009
Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface Lu, Qiyang; Sohn, Changhee; Hu, Guoxiang Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-75695-1	journal	October 2020
Recent advances in pulsed-laser deposition of complex oxides Christen, H. M.; Eres, G. Journal of Physics: Condensed Matter, Vol. 20, Issue 26 https://doi.org/10.1088/0953-8984/20/26/264005	journal	June 2008
Ab initio DFT+U analysis of oxygen transport in LaCoO ₃ : the effect of Co ³⁺ magnetic states Ritzmann, Andrew M.; Pavone, Michele; Muñoz-García, Ana B. J. Mater. Chem. A, Vol. 2, Issue 21 https://doi.org/10.1039/c4ta00801d	journal	January 2014
The unusual magnetism of nanoparticle LaCoO ₃ Durand, A. M.; Belanger, D. P.; Hamil, T. J. Journal of Physics: Condensed Matter, Vol. 27, Issue 17 https://doi.org/10.1088/0953-8984/27/17/176003	journal	April 2015
Enthalpies of Formation of LaMO ₃ Perovskites (M = Cr, Fe, Co, and Ni) Cheng, Jihong; Navrotsky, Alexandra; Zhou, Xiao-Dong Journal of Materials Research, Vol. 20, Issue 1 https://doi.org/10.1557/JMR.2005.0018	journal	January 2005

Similar Records

A new defect model to describe the oxygen deficiency in perovskite-type oxides. [LaMO sub 3-delta where (M = Mn, Fe, Co)]

Journal Article · Mon Jul 01 00:00:00 EDT 1991 · Journal of Solid State Chemistry; (United States) · OSTI ID:1972588

Van Roosmalen, J A.M.; Cordfunke, E H.P.

Exchange-correlation functional challenges in modeling quaternary chalcogenides

Journal Article · Wed Aug 05 00:00:00 EDT 2020 · Physical Review B · OSTI ID:1972588

Wexler, Robert B.; Gautam, Gopalakrishnan Sai; Carter, Emily A.

Density Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO2(111)

Journal Article · Fri Jan 16 00:00:00 EST 2009 · Physical Review Letters · OSTI ID:1972588

Ganduglia-Pirovano, M V; Sauer, J

Related Subjects

36 MATERIALS SCIENCE
electronic properties and materials
spintronics
theory and computation

Title: Existence of La-site antisite defects in LaMO3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo

Citation Formats

References (106)

Similar Records

Related Subjects

Title: Existence of La-site antisite defects in LaMO₃ (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo