Mass enhancement in 3d and s-p perovskites from symmetry breaking

Wang, Zhi; Malyi, Oleksandr I.; Zhao, Xingang; Zunger, Alex

doi:10.1103/physrevb.103.165110

Mass enhancement in 3d and s-p perovskites from symmetry breaking

Journal Article · Fri Apr 09 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.165110· OSTI ID:1851382

^[1]; ^[2]; ^[2]; ^[2]

Univ. of Colorado, Boulder, CO (United States); OSTI
Univ. of Colorado, Boulder, CO (United States)

In some d-electron oxides, the measured effective mass m*_exptl has long been known to be significantly larger than the model effective mass m*_model deduced from mean-field band theory, i.e., m*_exptl=βm*_model, where β>1 is the “mass-enhancement” or “mass-renormalization” factor. Previous applications of density functional theory (DFT), based on a symmetry-restricted structure with the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement. This fact has been taken as evidence of strong electronic correlation, often described via the symmetry-restricted dynamic mean-field approach of the many-body theory, being the exclusive enabling physics. This paper uses instead a static density functional approach that does not restrict positional or spin degrees of freedom (symmetry-broken structures). This approach analyzes the contributions of different symmetry-broken modalities to mass enhancement for a few nominally highly correlated d-electron perovskites as well as the nominally uncorrelated, closed-shell s-p bonding perovskites. It shows that the energy-lowering symmetry-broken spin effects (e.g., nonzero local moment in the paramagnetic phase) and structural effects (e.g., atomic displacement) as described in mean-field DFT already manifest mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO₃, SrTiO₃, BaTiO₃, and LaMnO₃, as well as p-electron perovskites CsPbI₃ and SrBiO₃, including both metals (SrVO₃) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry-breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. Positional symmetry breaking that leads to mass enhancement includes octahedral rotation in halide perovskites such as CsPbI₃, Jahn-Teller-like Q$${+}\atop{2}$$ distortion in LaMnO₃, and bond disproportionation in SrBiO₃, while magnetic symmetry breaking resulting in mass enhancement includes the formation of a distribution of local moments in SrVO3 that averages to zero in the paramagnetic phase. Not all symmetry breaking leads to significant mass enhancement, e.g., the rather small octahedral rotations in the nearly perfectly cubic SrTiO₃ cause negligible mass enhancement, as do the paraelectric displacements in BaTiO₃. In principle, by ergodicity, the two descriptions, i.e., the symmetry-restricted dynamic approach with a single time-fluctuating magnetic moment and the symmetry-broken mean-field approach with a static distribution of spatially fluctuated local moments, are not mutually exclusive but are a choice of representation and consequently, a choice of computational efficiency. In approximate implementations, the symmetry-broken mean-field approach appears to remove much of what was strong correlation in dynamically correlated symmetry-restricted solutions, leaving smaller (“weak”) residual correlation with respect to the exact solution.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0010467

OSTI ID:: 1851382

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 16 Vol. 103; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (135)

DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells : DFT and Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc physica status solidi (RRL) - Rapid Research Letters, Vol. 8, Issue 1 https://doi.org/10.1002/pssr.201308183	journal	October 2013
Fundamentals of Semiconductors Yu, Peter Y.; Cardona, Manuel Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-662-03313-5	book	January 1996
Die Gesetze der Krystallochemie Goldschmidt, V. M. Die Naturwissenschaften, Vol. 14, Issue 21 https://doi.org/10.1007/BF01507527	journal	May 1926
Alkaline-earth vanadium (IV) oxides having the AVO3 composition Chamberland, B. L.; Danielson, P. S. Journal of Solid State Chemistry, Vol. 3, Issue 2 https://doi.org/10.1016/0022-4596(71)90035-1	journal	May 1971
Preparation and structure of the compounds SrVO3 and Sr2VO4 Rey, M. J.; Dehaudt, Ph.; Joubert, J. C. Journal of Solid State Chemistry, Vol. 86, Issue 1 https://doi.org/10.1016/0022-4596(90)90119-I	journal	May 1990
Raman spectrum of BaTiO3 Parsons, J. L.; Rimai, L. Solid State Communications, Vol. 5, Issue 5 https://doi.org/10.1016/0038-1098(67)90790-9	journal	May 1967
Temperature dependence of the Raman cross section and light absorption in cubic BaTiO3 Quittet, A. M.; Lambert, M. Solid State Communications, Vol. 12, Issue 10 https://doi.org/10.1016/0038-1098(73)90035-5	journal	May 1973
Phonon interactions and the dynamic central peak in SrTiO3 near the structural phase transition Lyons, K. B.; Fleury, P. A. Solid State Communications, Vol. 23, Issue 7 https://doi.org/10.1016/0038-1098(77)91011-0	journal	August 1977
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
Photoemission study of the metallic state of lightly electron-doped SrTiO3 Aiura, Y.; Hase, I.; Bando, H. Surface Science, Vol. 515, Issue 1 https://doi.org/10.1016/S0039-6028(02)01784-3	journal	August 2002
First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3 Lee, Hak-Sung; Mizoguchi, Teruyasu; Yamamoto, Takahisa Acta Materialia, Vol. 55, Issue 19 https://doi.org/10.1016/j.actamat.2007.07.054	journal	November 2007
Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: From graphene to polycyclic aromatic hydrocarbon molecules Puschnig, Peter; Lüftner, Daniel Journal of Electron Spectroscopy and Related Phenomena, Vol. 200 https://doi.org/10.1016/j.elspec.2015.06.003	journal	April 2015
Correlated electronic states of SrVO 3 revealed by angle-resolved photoemission spectroscopy Yoshida, T.; Kobayashi, M.; Yoshimatsu, K. Journal of Electron Spectroscopy and Related Phenomena, Vol. 208 https://doi.org/10.1016/j.elspec.2015.11.012	journal	April 2016
An experimentalist's guide to the matrix element in angle resolved photoemission Moser, Simon Journal of Electron Spectroscopy and Related Phenomena, Vol. 214 https://doi.org/10.1016/j.elspec.2016.11.007	journal	January 2017
Realization of predicted exotic materials: The burden of proof Malyi, Oleksandr I.; Dalpian, Gustavo M.; Zhao, Xin-Gang Materials Today, Vol. 32 https://doi.org/10.1016/j.mattod.2019.08.003	journal	January 2020
Unraveling the Ground-State Structure of BaZrO ₃ by Neutron Scattering Experiments and First-Principles Calculations Perrichon, Adrien; Jedvik Granhed, Erik; Romanelli, Giovanni Chemistry of Materials, Vol. 32, Issue 7 https://doi.org/10.1021/acs.chemmater.9b04437	journal	March 2020
Time-Dependent Magnons from First Principles Tancogne-Dejean, N.; Eich, F. G.; Rubio, A. Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b01064	journal	January 2020
Perovskite Carrier Transport: Disentangling the Impacts of Effective Mass and Scattering Time Through Microscopic Optical Detection Hill, Andrew H.; Kennedy, Casey L.; Massaro, Eric S. The Journal of Physical Chemistry Letters, Vol. 9, Issue 11 https://doi.org/10.1021/acs.jpclett.8b00652	journal	May 2018
Electronic Properties of Electrical Vortices in Ferroelectric Nanocomposites from Large-Scale Ab Initio Computations Gui, Zhigang; Wang, Lin-Wang; Bellaiche, L. Nano Letters, Vol. 15, Issue 5 https://doi.org/10.1021/acs.nanolett.5b00307	journal	April 2015
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
Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites Chakraborty, Sudip; Xie, Wei; Mathews, Nripan ACS Energy Letters, Vol. 2, Issue 4 https://doi.org/10.1021/acsenergylett.7b00035	journal	March 2017
Molecular orbital theory for transition metal complexes Gray, Harry B. Journal of Chemical Education, Vol. 41, Issue 1 https://doi.org/10.1021/ed041p2	journal	January 1964
Evolution of the Jahn−Teller Distortion of MnO ₆ Octahedra in RMnO ₃ Perovskites (R = Pr, Nd, Dy, Tb, Ho, Er, Y): A Neutron Diffraction Study Alonso, J. A.; Martínez-Lope, M. J.; Casais, M. T. Inorganic Chemistry, Vol. 39, Issue 5 https://doi.org/10.1021/ic990921e	journal	March 2000
Dynamic Stereochemical Activity of the Sn ²⁺ Lone Pair in Perovskite CsSnBr ₃ Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b06287	journal	September 2016
Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b04981	journal	August 2017
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting Amat, Anna; Mosconi, Edoardo; Ronca, Enrico Nano Letters, Vol. 14, Issue 6 https://doi.org/10.1021/nl5012992	journal	May 2014
Discovery of a second family of bismuth-oxide-based superconductors Kazakov, S. M.; Chaillout, C.; Bordet, P. Nature, Vol. 390, Issue 6656 https://doi.org/10.1038/36529	journal	November 1997
Room-temperature ferroelectricity in strained SrTiO₃ Haeni, J. H.; Irvin, P.; Chang, W. Nature, Vol. 430, Issue 7001, p. 758-761 https://doi.org/10.1038/nature02773	journal	August 2004
Improper ferroelectricity in perovskite oxide artificial superlattices Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas Nature, Vol. 452, Issue 7188 https://doi.org/10.1038/nature06817	journal	April 2008
Two-dimensional electron gas with universal subbands at the surface of SrTiO₃ Santander-Syro, A. F.; Copie, O.; Kondo, T. Nature, Vol. 469, Issue 7329, p. 189-193 https://doi.org/10.1038/nature09720	journal	January 2011
Origin of the crossover from polarons to Fermi liquids in transition metal oxides Verdi, Carla; Caruso, Fabio; Giustino, Feliciano Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15769	journal	June 2017
Steric engineering of metal-halide perovskites with tunable optical band gaps Filip, Marina R.; Eperon, Giles E.; Snaith, Henry J. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6757	journal	December 2014
Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides Yin, Z. P.; Haule, K.; Kotliar, G. Nature Materials, Vol. 10, Issue 12 https://doi.org/10.1038/nmat3120	journal	September 2011
Enhanced electric conductivity at ferroelectric vortex cores in BiFeO3 Balke, Nina; Winchester, Benjamin; Ren, Wei Nature Physics, Vol. 8, Issue 1 https://doi.org/10.1038/nphys2132	journal	November 2011
Structurally triggered metal-insulator transition in rare-earth nickelates Mercy, Alain; Bieder, Jordan; Íñiguez, Jorge Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01811-x	journal	November 2017
Origin of band gaps in 3d perovskite oxides Varignon, Julien; Bibes, Manuel; Zunger, Alex Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09698-6	journal	April 2019
Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition Bozin, E. S.; Yin, W. G.; Koch, R. J. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11372-w	journal	August 2019
Role of the orbital degree of freedom in iron-based superconductors Yi, Ming; Zhang, Yan; Shen, Zhi-Xun npj Quantum Materials, Vol. 2, Issue 1 https://doi.org/10.1038/s41535-017-0059-y	journal	October 2017
Electronic and optical properties of MAPbX ₃ perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis Mosconi, Edoardo; Umari, Paolo; De Angelis, Filippo Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/C6CP03969C	journal	January 2016
Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality Xiao, Zewen; Meng, Weiwei; Wang, Jianbo Materials Horizons, Vol. 4, Issue 2 https://doi.org/10.1039/C6MH00519E	journal	January 2017
Digging for topological property in disordered alloys: the emergence of Weyl semimetal phase and sequential band inversions in PbSe–SnSe alloys Wang, Zhi; Liu, Qihang; Luo, Jun-Wei Materials Horizons, Vol. 6, Issue 10 https://doi.org/10.1039/C9MH00574A	journal	January 2019
Localized and Delocalized 1 s Hole States of the O 2 + Molecular Ion Bagus, Paul S.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 56, Issue 1 https://doi.org/10.1063/1.1676850	journal	January 1972
Density‐functional theory with self‐interaction correction: Application to the lithium molecule ^a) Pederson, Mark R.; Heaton, Richard A.; Lin, Chun C. The Journal of Chemical Physics, Vol. 82, Issue 6 https://doi.org/10.1063/1.448266	journal	March 1985
Electronic and optical properties of BaTiO ₃ across tetragonal to cubic phase transition: An experimental and theoretical investigation Mishra, Vikash; Sagdeo, Archna; Kumar, Vipin Journal of Applied Physics, Vol. 122, Issue 6 https://doi.org/10.1063/1.4997939	journal	August 2017
False metals, real insulators, and degenerate gapped metals Malyi, Oleksandr I.; Zunger, Alex Applied Physics Reviews, Vol. 7, Issue 4 https://doi.org/10.1063/5.0015322	journal	December 2020
The ferroelectric and cubic phases in BaTiO3 ferroelectrics are also antiferroelectric Zhang, Q.; Cagin, T.; Goddard, W. A. Proceedings of the National Academy of Sciences, Vol. 103, Issue 40 https://doi.org/10.1073/pnas.0606612103	journal	September 2006
Understanding band gaps of solids in generalized Kohn–Sham theory Perdew, John P.; Yang, Weitao; Burke, Kieron Proceedings of the National Academy of Sciences, Vol. 114, Issue 11 https://doi.org/10.1073/pnas.1621352114	journal	March 2017
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei Proceedings of the National Academy of Sciences, Vol. 118, Issue 4 https://doi.org/10.1073/pnas.2017850118	journal	January 2021
Short-range-order types in binary alloys: a reflection of coherent phase stability Wolverton, C.; Ozolins, V.; Zunger, Alex Journal of Physics: Condensed Matter, Vol. 12, Issue 12 https://doi.org/10.1088/0953-8984/12/12/314	journal	March 2000
Lattice dynamics investigation of different transition behaviors of cubic BaTiO ₃ and SrTiO ₃ by first-principles calculations Xie, Ying; Yu, Hai-tao; Zhang, Guo-xu Journal of Physics: Condensed Matter, Vol. 20, Issue 21 https://doi.org/10.1088/0953-8984/20/21/215215	journal	April 2008
Sr ₂ RuO ₄ : an electronic analogue of ³ He? Rice, T. M.; Sigrist, M. Journal of Physics: Condensed Matter, Vol. 7, Issue 47 https://doi.org/10.1088/0953-8984/7/47/002	journal	November 1995
Raman Spectrum of Long-Wavelength Phonons in Tetragonal Barium Titanate Rimai, L.; Parsons, J. L.; Hickmott, J. T. Physical Review, Vol. 168, Issue 2 https://doi.org/10.1103/PhysRev.168.623	journal	April 1968
Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U Varignon, Julien; Bibes, Manuel; Zunger, Alex Physical Review B, Vol. 100, Issue 3 https://doi.org/10.1103/PhysRevB.100.035119	journal	July 2019
Electronic and magnetic state of LaMnO 3 epitaxially strained on SrTiO 3 : Effect of local correlation and nonlocal exchange Banerjee, Hrishit; Janson, Oleg; Held, Karsten Physical Review B, Vol. 100, Issue 11 https://doi.org/10.1103/PhysRevB.100.115143	journal	September 2019
Polymorphous nature of cubic halide perovskites Zhao, Xin-Gang; Dalpian, Gustavo M.; Wang, Zhi Physical Review B, Vol. 101, Issue 15 https://doi.org/10.1103/PhysRevB.101.155137	journal	April 2020
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures Zacharias, Marios; Scheffler, Matthias; Carbogno, Christian Physical Review B, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevB.102.045126	journal	July 2020
Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking Wang, Zhi; Zhao, Xin-Gang; Koch, Robert Physical Review B, Vol. 102, Issue 23 https://doi.org/10.1103/PhysRevB.102.235121	journal	December 2020
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Gunnarsson, O.; Lundqvist, B. I. Physical Review B, Vol. 13, Issue 10 https://doi.org/10.1103/PhysRevB.13.4274	journal	May 1976
Experimental energy band dispersions and lifetimes for valence and conduction bands of copper using angle-resolved photoemission Knapp, J. A.; Himpsel, F. J.; Eastman, D. E. Physical Review B, Vol. 19, Issue 10 https://doi.org/10.1103/PhysRevB.19.4952	journal	May 1979
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
Doping-induced changes in the electronic structure of La x Sr 1 − x TiO 3 : Limitation of the one-electron rigid-band model and the Hubbard model Fujimori, A.; Hase, I.; Nakamura, M. Physical Review B, Vol. 46, Issue 15 https://doi.org/10.1103/PhysRevB.46.9841	journal	October 1992
Doping- and pressure-induced change of electrical and magnetic properties in the Mott-Hubbard insulator LaTiO 3 Okada, Y.; Arima, T.; Tokura, Y. Physical Review B, Vol. 48, Issue 13 https://doi.org/10.1103/PhysRevB.48.9677	journal	October 1993
Electronic shell effects in triaxially deformed metal clusters: A systematic interpretation of experimental observations Yannouleas, C.; Landman, Uzi Physical Review B, Vol. 51, Issue 3 https://doi.org/10.1103/PhysRevB.51.1902	journal	January 1995
Transport properties, thermodynamic properties, and electronic structure of SrRuO 3 Allen, P. B.; Berger, H.; Chauvet, O. Physical Review B, Vol. 53, Issue 8 https://doi.org/10.1103/PhysRevB.53.4393	journal	February 1996
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
Effects of atomic short-range order on the electronic and optical properties of GaAsN, GaInN, and GaInAs alloys Bellaiche, L.; Zunger, Alex Physical Review B, Vol. 57, Issue 8 https://doi.org/10.1103/PhysRevB.57.4425	journal	February 1998
Bandwidth control in a perovskite-type 3 d 1 -correlated metal Ca 1 − x Sr x VO 3 . I. Evolution of the electronic properties and effective mass Inoue, I. H.; Goto, O.; Makino, H. Physical Review B, Vol. 58, Issue 8 https://doi.org/10.1103/PhysRevB.58.4372	journal	August 1998
Momentum-resolved spectral functions of SrVO 3 calculated by LDA + DMFT Nekrasov, I. A.; Held, K.; Keller, G. Physical Review B, Vol. 73, Issue 15 https://doi.org/10.1103/PhysRevB.73.155112	journal	April 2006
Band structure and Fermi surface of La 0.6 Sr 0.4 MnO 3 thin films studied by in situ angle-resolved photoemission spectroscopy Chikamatsu, A.; Wadati, H.; Kumigashira, H. Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195105	journal	May 2006
Fractional charge perspective on the band gap in density-functional theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115123	journal	March 2008
Coherent and incoherent d band dispersions in SrVO 3 Takizawa, M.; Minohara, M.; Kumigashira, H. Physical Review B, Vol. 80, Issue 23 https://doi.org/10.1103/PhysRevB.80.235104	journal	December 2009
Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF 3 and LaMnO 3 Leonov, I.; Korotin, Dm.; Binggeli, N. Physical Review B, Vol. 81, Issue 7 https://doi.org/10.1103/PhysRevB.81.075109	journal	February 2010
LDA + DMFT spectral functions and effective electron mass enhancement in the superconductor LaFePO Skornyakov, S. L.; Skorikov, N. A.; Lukoyanov, A. V. Physical Review B, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevB.81.174522	journal	May 2010
Structure and correlation effects in semiconducting SrTiO 3 Chang, Young Jun; Bostwick, Aaron; Kim, Yong Su Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.235109	journal	June 2010
Mass renormalization in the bandwidth-controlled Mott-Hubbard systems SrVO 3 and CaVO 3 studied by angle-resolved photoemission spectroscopy Yoshida, T.; Hashimoto, M.; Takizawa, T. Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.085119	journal	August 2010
LDA + DMFT study of Ru-based perovskite SrRuO 3 and CaRuO 3 Jakobi, E.; Kanungo, S.; Sarkar, S. Physical Review B, Vol. 83, Issue 4 https://doi.org/10.1103/PhysRevB.83.041103	journal	January 2011
Extracting E versus k ⃗ effective band structure from supercell calculations on alloys and impurities Popescu, Voicu; Zunger, Alex Physical Review B, Vol. 85, Issue 8 https://doi.org/10.1103/PhysRevB.85.085201	journal	February 2012
Equation of state of paramagnetic CrN from ab initio molecular dynamics Steneteg, Peter; Alling, Björn; Abrikosov, Igor A. Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144404	journal	April 2012
Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites García-Fernández, P.; Ghosh, S.; English, Niall J. Physical Review B, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevB.86.144107	journal	October 2012
Covalency, double-counting, and the metal-insulator phase diagram in transition metal oxides Wang, Xin; Han, M. J.; de' Medici, Luca Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195136	journal	November 2012
Interplay of octahedral rotations and breathing distortions in charge-ordering perovskite oxides Balachandran, Prasanna V.; Rondinelli, James M. Physical Review B, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevB.88.054101	journal	August 2013
Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO 3 Lee, Jun Hee; Delaney, Kris T.; Bousquet, Eric Physical Review B, Vol. 88, Issue 17 https://doi.org/10.1103/PhysRevB.88.174426	journal	November 2013
Electronic structure of SrVO 3 within G W +DMFT Sakuma, R.; Werner, Ph.; Aryasetiawan, F. Physical Review B, Vol. 88, Issue 23 https://doi.org/10.1103/PhysRevB.88.235110	journal	December 2013
Vacancies and small polarons in SrTiO 3 Janotti, Anderson; Varley, Joel B.; Choi, Minseok Physical Review B, Vol. 90, Issue 8 https://doi.org/10.1103/PhysRevB.90.085202	journal	August 2014
Asymmetry in band widening and quasiparticle lifetimes in SrVO 3 : Competition between screened exchange and local correlations from combined G W and dynamical mean-field theory G W + DMFT Tomczak, Jan M.; Casula, M.; Miyake, T. Physical Review B, Vol. 90, Issue 16 https://doi.org/10.1103/PhysRevB.90.165138	journal	October 2014
Coexistence of trapped and free excess electrons in SrTiO 3 Hao, Xianfeng; Wang, Zhiming; Schmid, Michael Physical Review B, Vol. 91, Issue 8 https://doi.org/10.1103/PhysRevB.91.085204	journal	February 2015
Hybridization effects and bond disproportionation in the bismuth perovskites Foyevtsova, Kateryna; Khazraie, Arash; Elfimov, Ilya Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.121114	journal	March 2015
Importance of anisotropic Coulomb interaction in LaMnO 3 Mellan, Thomas A.; Corà, Furio; Grau-Crespo, Ricardo Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085151	journal	August 2015
Quantifying electronic correlation strength in a complex oxide: A combined DMFT and ARPES study of LaNiO 3 Nowadnick, E. A.; Ruf, J. P.; Park, H. Physical Review B, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevB.92.245109	journal	December 2015
Anomalous temperature evolution of the electronic structure of FeSe Kushnirenko, Y. S.; Kordyuk, A. A.; Fedorov, A. V. Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevB.96.100504	journal	September 2017
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO Trimarchi, Giancarlo; Wang, Zhi; Zunger, Alex Physical Review B, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRevB.97.035107	journal	January 2018
Interconversion of intrinsic defects in SrTi O 3 ( 001 ) Chambers, S. A.; Du, Y.; Zhu, Z. Physical Review B, Vol. 97, Issue 24 https://doi.org/10.1103/PhysRevB.97.245204	journal	June 2018
Bond disproportionation, charge self-regulation, and ligand holes in s − p and in d -electron A B X 3 perovskites by density functional theory Dalpian, G. M.; Liu, Q.; Varignon, J. Physical Review B, Vol. 98, Issue 7 https://doi.org/10.1103/PhysRevB.98.075135	journal	August 2018
Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description Lane, Christopher; Furness, James W.; Buda, Ioana Gianina Physical Review B, Vol. 98, Issue 12 https://doi.org/10.1103/PhysRevB.98.125140	journal	September 2018
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Electron-Phonon Interaction and Charge Carrier Mass Enhancement in SrTiO 3 van Mechelen, J. L. M.; van der Marel, D.; Grimaldi, C. Physical Review Letters, Vol. 100, Issue 22 https://doi.org/10.1103/PhysRevLett.100.226403	journal	June 2008
Origin of Jahn-Teller Distortion and Orbital Order in LaMnO 3 Pavarini, Eva; Koch, Erik Physical Review Letters, Vol. 104, Issue 8 https://doi.org/10.1103/PhysRevLett.104.086402	journal	February 2010
Effective Band Structure of Random Alloys Popescu, Voicu; Zunger, Alex Physical Review Letters, Vol. 104, Issue 23 https://doi.org/10.1103/PhysRevLett.104.236403	journal	June 2010
Coherence-Incoherence Crossover and the Mass-Renormalization Puzzles in Sr 2 RuO 4 Mravlje, Jernej; Aichhorn, Markus; Miyake, Takashi Physical Review Letters, Vol. 106, Issue 9 https://doi.org/10.1103/PhysRevLett.106.096401	journal	March 2011
Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO 3 Berger, Robert F.; Fennie, Craig J.; Neaton, Jeffrey B. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.146804	journal	September 2011
Broken Local Symmetry in Paraelectric BaTiO 3 Proved by Second Harmonic Generation Pugachev, A. M.; Kovalevskii, V. I.; Surovtsev, N. V. Physical Review Letters, Vol. 108, Issue 24 https://doi.org/10.1103/PhysRevLett.108.247601	journal	June 2012
Many-Body Effects in Iron Pnictides and Chalcogenides: Nonlocal Versus Dynamic Origin of Effective Masses Tomczak, Jan M.; van Schilfgaarde, M.; Kotliar, G. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.237010	journal	December 2012
Quasiparticle Mass Enhancement and Temperature Dependence of the Electronic Structure of Ferromagnetic SrRuO 3 Thin Films Shai, D. E.; Adamo, C.; Shen, D. W. Physical Review Letters, Vol. 110, Issue 8 https://doi.org/10.1103/PhysRevLett.110.087004	journal	February 2013
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
Transport Properties of Metallic Ruthenates: A DFT + DMFT Investigation Deng, Xiaoyu; Haule, Kristjan; Kotliar, Gabriel Physical Review Letters, Vol. 116, Issue 25 https://doi.org/10.1103/PhysRevLett.116.256401	journal	June 2016
Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling Schlipf, Martin; Poncé, Samuel; Giustino, Feliciano Physical Review Letters, Vol. 121, Issue 8 https://doi.org/10.1103/PhysRevLett.121.086402	journal	August 2018
Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study Stockem, Irina; Bergman, Anders; Glensk, Albert Physical Review Letters, Vol. 121, Issue 12 https://doi.org/10.1103/PhysRevLett.121.125902	journal	September 2018
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO 3 Perovskite from First Principles Zhou, Jin-Jian; Hellman, Olle; Bernardi, Marco Physical Review Letters, Vol. 121, Issue 22 https://doi.org/10.1103/PhysRevLett.121.226603	journal	November 2018
Direct Determination of Lifetime and Energy Dispersion for the Empty Δ 1 Conduction Band of Copper Eastman, D. E.; Knapp, J. A.; Himpsel, F. J. Physical Review Letters, Vol. 41, Issue 12 https://doi.org/10.1103/PhysRevLett.41.825	journal	September 1978
Atomic-Scale Structure of Random Solid Solutions: Extended X-Ray-Absorption Fine-Structure Study of Ga 1 − x In x As Mikkelsen, J. C.; Boyce, J. B. Physical Review Letters, Vol. 49, Issue 19 https://doi.org/10.1103/PhysRevLett.49.1412	journal	November 1982
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Competing Structural Instabilities in Cubic Perovskites Zhong, W.; Vanderbilt, David Physical Review Letters, Vol. 74, Issue 13 https://doi.org/10.1103/PhysRevLett.74.2587	journal	March 1995
Determination of the Local Lattice Distortions in the Cu O 2 Plane of L a 1.85 S r 0.15 Cu O 4 Bianconi, A.; Saini, N. L.; Lanzara, A. Physical Review Letters, Vol. 76, Issue 18 https://doi.org/10.1103/PhysRevLett.76.3412	journal	April 1996
Electronic Structure of the Perovskite Oxides: La 1 − x Ca x MnO 3 Satpathy, S.; Popović, Zoran S.; Vukajlović, Filip R. Physical Review Letters, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRevLett.76.960	journal	February 1996
“Majority Representation” of Alloy Electronic States Wang, L. -W.; Bellaiche, L.; Wei, S. -H. Physical Review Letters, Vol. 80, Issue 21 https://doi.org/10.1103/PhysRevLett.80.4725	journal	May 1998
Charge Disproportionation in R NiO 3 Perovskites: Simultaneous Metal-Insulator and Structural Transition in YNiO 3 Alonso, J. A.; García-Muñoz, J. L.; Fernández-Díaz, M. T. Physical Review Letters, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevLett.82.3871	journal	May 1999
Mott Transition and Suppression of Orbital Fluctuations in Orthorhombic 3 d 1 Perovskites Pavarini, E.; Biermann, S.; Poteryaev, A. Physical Review Letters, Vol. 92, Issue 17 https://doi.org/10.1103/PhysRevLett.92.176403	journal	April 2004
Direct Observation of the Formation of Polar Nanoregions in Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 Using Neutron Pair Distribution Function Analysis Jeong, I. -K.; Darling, T. W.; Lee, J. K. Physical Review Letters, Vol. 94, Issue 14 https://doi.org/10.1103/PhysRevLett.94.147602	journal	April 2005
Orbital Correlations in the Pseudocubic O and Rhombohedral R Phases of LaMnO 3 Qiu, Xiangyun; Proffen, Th.; Mitchell, J. F. Physical Review Letters, Vol. 94, Issue 17 https://doi.org/10.1103/PhysRevLett.94.177203	journal	May 2005
Direct Observation of the Mass Renormalization in SrVO 3 by Angle Resolved Photoemission Spectroscopy Yoshida, T.; Tanaka, K.; Yagi, H. Physical Review Letters, Vol. 95, Issue 14 https://doi.org/10.1103/PhysRevLett.95.146404	journal	September 2005
Orbital Fluctuations in the Different Phases of LaVO 3 and YVO 3 De Raychaudhury, M.; Pavarini, E.; Andersen, O. K. Physical Review Letters, Vol. 99, Issue 12 https://doi.org/10.1103/PhysRevLett.99.126402	journal	September 2007
Accessible switching of electronic defect type in SrTi O 3 via biaxial strain Chi, Yen-Ting; Youssef, Mostafa; Sun, Lixin Physical Review Materials, Vol. 2, Issue 5 https://doi.org/10.1103/PhysRevMaterials.2.055801	journal	May 2018
Alloy theory with atomic resolution for Rashba or topological systems Wang, Zhi; Luo, Jun-Wei; Zunger, Alex Physical Review Materials, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevMaterials.3.044605	journal	April 2019
Origins versus fingerprints of the Jahn-Teller effect in d -electron A B X 3 perovskites Varignon, Julien; Bibes, Manuel; Zunger, Alex Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevResearch.1.033131	journal	November 2019
Theoretical Investigation of the Electronic Energy Band Structure of Solids Herman, Frank Reviews of Modern Physics, Vol. 30, Issue 1 https://doi.org/10.1103/RevModPhys.30.102	journal	January 1958
Theoretical approaches to x-ray absorption fine structure Rehr, J. J.; Albers, R. C. Reviews of Modern Physics, Vol. 72, Issue 3 https://doi.org/10.1103/RevModPhys.72.621	journal	July 2000
Refinement of crystal structure parameters using convergent-beam electron diffraction: the low-temperature phase of SrTiO ₃ Tsuda, K.; Tanaka, M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S010876739400560X	journal	January 1995
The chemical bond and atomic displacements in SrTiO3 from X-ray diffraction analysis Abramov, Yu. A.; Tsirelson, V. G.; Zavodnik, V. E. Acta Crystallographica Section B Structural Science, Vol. 51, Issue 6 https://doi.org/10.1107/S0108768195003752	journal	December 1995
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/S0567740872007976	journal	November 1972
Transient Electronic Structure and Melting of a Charge Density Wave in TbTe3 Schmitt, F.; Kirchmann, P. S.; Bovensiepen, U. Science, Vol. 321, Issue 5896 https://doi.org/10.1126/science.1160778	journal	September 2008
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides Bozin, E. S.; Malliakas, C. D.; Souvatzis, P. Science, Vol. 330, Issue 6011 https://doi.org/10.1126/science.1192759	journal	December 2010
Metastable ferroelectricity in optically strained SrTiO ₃ Nova, T. F.; Disa, A. S.; Fechner, M. Science, Vol. 364, Issue 6445 https://doi.org/10.1126/science.aaw4911	journal	June 2019
Dynamical mean-field approach to materials with strong electronic correlations Kuneš, J.; Leonov, I.; Kollar, M. The European Physical Journal Special Topics, Vol. 180, Issue 1 https://doi.org/10.1140/epjst/e2010-01209-0	journal	December 2009
Jahn-Teller Phenomena in Solids Goodenough, J. B. Annual Review of Materials Science, Vol. 28, Issue 1 https://doi.org/10.1146/annurev.matsci.28.1.1	journal	August 1998
Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃ van Roekeghem, Ambroise; Biermann, Silke EPL (Europhysics Letters), Vol. 108, Issue 5 https://doi.org/10.1209/0295-5075/108/57003	journal	December 2014

Similar Records

Insulating band gaps both below and above the Néel temperature in d-electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event

Journal Article · Thu Jul 20 20:00:00 EDT 2023 · Physical Review Materials · OSTI ID:1993266

Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3

Journal Article · Sun Mar 27 20:00:00 EDT 2022 · Physical Review Materials · OSTI ID:1980343

Electron correlations in the cubic paramagnetic perovskite Sr(V,Mn)O3 : Results from fully self-consistent self-energy embedding calculations

Journal Article · Thu May 20 20:00:00 EDT 2021 · Physical Review. B · OSTI ID:1853129

Related Subjects

36 MATERIALS SCIENCE
Materials Science
Physics

Mass enhancement in 3d and s-p perovskites from symmetry breaking

Citation Formats

References (135)

Similar Records

Related Subjects