Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+ U calculations

Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

doi:10.1103/PhysRevB.97.184404

Title: Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+ $U$ calculations

Journal Article · Thu May 03 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.184404· OSTI ID:1435880

Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

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Sponsoring Organization:: USDOE

OSTI ID:: 1435880

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 97 Journal Issue: 18; ISSN 2469-9950

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Country of Publication:: United States

Language:: English

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References (62)

Electronic structure of CoO, Li-doped CoO, and ${LiCoO}_{2}$ van Elp, J.; Wieland, J. L.; Eskes, H. Physical Review B, Vol. 44, Issue 12 https://doi.org/10.1103/PhysRevB.44.6090	journal	September 1991
Exchange interactions of ${CaMnO}_{3}$ in the bulk and at the surface Keshavarz, S.; Kvashnin, Y. O.; Rodrigues, D. C. M. Physical Review B, Vol. 95, Issue 11 https://doi.org/10.1103/PhysRevB.95.115120	journal	March 2017
First-principles modeling of localized $d$ states with the $G W @ LDA + U$ approach Jiang, Hong; Gomez-Abal, Ricardo I.; Rinke, Patrick Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045108	journal	July 2010
Magnetic properties and energy-mapping analysis Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo Dalton Trans., Vol. 42, Issue 4 https://doi.org/10.1039/C2DT31662E	journal	January 2013
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
Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys Liechtenstein, A. I.; Katsnelson, M. I.; Antropov, V. P. Journal of Magnetism and Magnetic Materials, Vol. 67, Issue 1 https://doi.org/10.1016/0304-8853(87)90721-9	journal	May 1987
Band gaps and electronic structure of transition-metal compounds Zaanen, J.; Sawatzky, G. A.; Allen, J. W. Physical Review Letters, Vol. 55, Issue 4 https://doi.org/10.1103/PhysRevLett.55.418	journal	July 1985
Mechanisms and origins of half-metallic ferromagnetism in ${CrO}_{2}$ Solovyev, I. V.; Kashin, I. V.; Mazurenko, V. V. Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevB.92.144407	journal	October 2015
Atomic and magnetic configurational energetics by the generalized perturbation method Ruban, A. V.; Shallcross, S.; Simak, S. I. Physical Review B, Vol. 70, Issue 12 https://doi.org/10.1103/PhysRevB.70.125115	journal	September 2004
Reliability and applicability of magnetic-force linear response theory: Numerical parameters, predictability, and orbital resolution Yoon, Hongkee; Kim, Taek Jung; Sim, Jae-Hoon Physical Review B, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevB.97.125132	journal	March 2018
Consistent model of magnetism in ferropnictides Wysocki, Aleksander L.; Belashchenko, Kirill D.; Antropov, Vladimir P. Nature Physics, Vol. 7, Issue 6 https://doi.org/10.1038/nphys1933	journal	March 2011
Spin-phonon coupling effects in transition-metal perovskites: A DFT + $U$ and hybrid-functional study Hong, Jiawang; Stroppa, Alessandro; Íñiguez, Jorge Physical Review B, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevB.85.054417	journal	February 2012
Crystalline and magnetic anisotropy of the 3 $d$ -transition metal monoxides MnO, FeO, CoO, and NiO Schrön, A.; Rödl, C.; Bechstedt, F. Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115134	journal	September 2012
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
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
Magnetism of iron above the Curie temperature Oguchi, T.; Terakura, K.; Hamada, N. Journal of Physics F: Metal Physics, Vol. 13, Issue 1 https://doi.org/10.1088/0305-4608/13/1/018	journal	January 1983
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Spin-density functional theories and their $+ U$ and $+ J$ extensions: A comparative study of transition metals and transition metal oxides Chen, Hanghui; Millis, Andrew J. Physical Review B, Vol. 93, Issue 4 https://doi.org/10.1103/PhysRevB.93.045133	journal	January 2016
Right-Angled Superexchange Casselman, T. N.; Keffer, F. Physical Review Letters, Vol. 4, Issue 10 https://doi.org/10.1103/PhysRevLett.4.498	journal	May 1960
Exchange interactions in NiO and at the NiO(100) surface Ködderitzsch, D.; Hergert, W.; Temmerman, W. M. Physical Review B, Vol. 66, Issue 6 https://doi.org/10.1103/PhysRevB.66.064434	journal	August 2002
Electronic ground state of MnO, FeO, CoO and NiO within the LSDA + U approximation Hugel, Joseph; Kamal, Mohamed Solid State Communications, Vol. 100, Issue 7 https://doi.org/10.1016/0038-1098(96)00477-2	journal	November 1996
Electronic structure calculations with dynamical mean-field theory Kotliar, G.; Savrasov, S. Y.; Haule, K. Reviews of Modern Physics, Vol. 78, Issue 3 https://doi.org/10.1103/RevModPhys.78.865	journal	August 2006
The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO ₃ (A = Mn, Fe, Ni) case study Ribeiro, Renan Augusto Pontes; de Lazaro, Sergio Ricardo; Gatti, Carlo RSC Advances, Vol. 6, Issue 103 https://doi.org/10.1039/C6RA21465G	journal	January 2016
Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell dynamical mean-field theory calculations Belozerov, A. S.; Katanin, A. A.; Anisimov, V. I. Physical Review B, Vol. 96, Issue 7 https://doi.org/10.1103/PhysRevB.96.075108	journal	August 2017
Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach Korotin, Dm. M.; Mazurenko, V. V.; Anisimov, V. I. Physical Review B, Vol. 91, Issue 22 https://doi.org/10.1103/PhysRevB.91.224405	journal	June 2015
Is Hund's Second Rule Responsible for the Orbital Magnetism in Solids? Solovyev, I. V.; Liechtenstein, A. I.; Terakura, K. Physical Review Letters, Vol. 80, Issue 26 https://doi.org/10.1103/PhysRevLett.80.5758	journal	June 1998
Long-Range Magnetic Interactions Induced by the Lattice Distortions and the Origin of the E-Type Antiferromagnetic Phase in the Undoped Orthorhombic Manganites Solovyev, Igor Journal of the Physical Society of Japan, Vol. 78, Issue 5 https://doi.org/10.1143/JPSJ.78.054710	journal	May 2009
Exchange interactions in transition metal oxides: the role of oxygen spin polarization Logemann, R.; Rudenko, A. N.; Katsnelson, M. I. Journal of Physics: Condensed Matter, Vol. 29, Issue 33 https://doi.org/10.1088/1361-648X/aa7b00	journal	July 2017
Adiabatic spin dynamics from spin-density-functional theory: Application to Fe, Co, and Ni Halilov, S. V.; Eschrig, H.; Perlov, A. Y. Physical Review B, Vol. 58, Issue 1 https://doi.org/10.1103/PhysRevB.58.293	journal	July 1998
Dynamical screening effects in correlated electron materials—a progress report on combined many-body perturbation and dynamical mean field theory: ‘GW + DMFT’ Biermann, Silke Journal of Physics: Condensed Matter, Vol. 26, Issue 17 https://doi.org/10.1088/0953-8984/26/17/173202	journal	April 2014
Pressure dependence of exchange interactions in $NiO$ Zhang, Wei-Bing; Hu, Yu-Lin; Han, Ke-Li Physical Review B, Vol. 74, Issue 5 https://doi.org/10.1103/PhysRevB.74.054421	journal	August 2006
Low Temperature Magnetoresistance and the Magnetic Phase Diagram of ${La}_{1 - x} {Ca}_{x} {MnO}_{3}$ Schiffer, P.; Ramirez, A. P.; Bao, W. Physical Review Letters, Vol. 75, Issue 18 https://doi.org/10.1103/PhysRevLett.75.3336	journal	October 1995
Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method Cococcioni, Matteo; de Gironcoli, Stefano Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035105	journal	January 2005
Exchange parameters and adiabatic magnon energies from spin-spiral calculations Jacobsson, Adam; Sanyal, Biplab; Ležaić, Marjana Physical Review B, Vol. 88, Issue 13 https://doi.org/10.1103/PhysRevB.88.134427	journal	October 2013
Phase Separation Scenario for Manganese Oxides and Related Materials Moreo, A. Science, Vol. 283, Issue 5410 https://doi.org/10.1126/science.283.5410.2034	journal	March 1999
Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: Methodology and applications Grånäs, O.; Di Marco, I.; Thunström, P. Computational Materials Science, Vol. 55 https://doi.org/10.1016/j.commatsci.2011.11.032	journal	April 2012
Insulating gap in FeO: Correlations and covalency Mazin, I. I.; Anisimov, V. I. Physical Review B, Vol. 55, Issue 19, p. 12822-12825 https://doi.org/10.1103/PhysRevB.55.12822	journal	May 1997
Coulomb- U and magnetic-moment collapse in δ-Pu Shick, A. B.; Drchal, V.; Havela, L. Europhysics Letters (EPL), Vol. 69, Issue 4 https://doi.org/10.1209/epl/i2004-10380-5	journal	February 2005
Electronic structure of MnO van Elp, J.; Potze, R. H.; Eskes, H. Physical Review B, Vol. 44, Issue 4 https://doi.org/10.1103/PhysRevB.44.1530	journal	July 1991
Electron-doped manganites based on CaMnO3 Loshkareva, N. N.; Mostovshchikova, E. V. The Physics of Metals and Metallography, Vol. 113, Issue 1 https://doi.org/10.1134/S0031918X12010073	journal	January 2012
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Local-density functional and on-site correlations: The electronic structure of ${La}_{2}$ ${CuO}_{4}$ and ${LaCuO}_{3}$ Czyżyk, M. T.; Sawatzky, G. A. Physical Review B, Vol. 49, Issue 20 https://doi.org/10.1103/PhysRevB.49.14211	journal	May 1994
On the Crystallographic and Magnetic Structures of Nearly Stoichiometric Iron Monoxide Fjellvåg, Helmer; Grønvold, Fredrik; Stølen, Svein Journal of Solid State Chemistry, Vol. 124, Issue 1 https://doi.org/10.1006/jssc.1996.0206	journal	June 1996
Magnetic Structures of MnO, FeO, CoO, and NiO Roth, W. L. Physical Review, Vol. 110, Issue 6 https://doi.org/10.1103/PhysRev.110.1333	journal	June 1958
Large magnetoresistance in antiferromagnetic ${CaMnO}_{3 - δ}$ Zeng, Z.; Greenblatt, M.; Croft, M. Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8784	journal	April 1999
Full-Potential Electronic Structure Method Wills, John M.; Eriksson, Olle; Andersson, Per Springer Berlin, Heidelberg https://doi.org/10.1007/978-3-642-15144-6	book	January 2010
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Effective single-particle potentials for MnO in light of interatomic magnetic interactions: Existing theories and perspectives Solovyev, I. V.; Terakura, K. Physical Review B, Vol. 58, Issue 23 https://doi.org/10.1103/PhysRevB.58.15496	journal	December 1998
Density functional plus dynamical mean-field theory of the spin-crossover molecule ${Fe(phen)}_{2} {(NCS)}_{2}$ Chen, Jia; Millis, Andrew J.; Marianetti, Chris A. Physical Review B, Vol. 91, Issue 24 https://doi.org/10.1103/PhysRevB.91.241111	journal	June 2015
Density functional theory study of MnO by a hybrid functional approach Franchini, C.; Bayer, V.; Podloucky, R. Physical Review B, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevB.72.045132	journal	July 2005
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
Exchange parameters of strongly correlated materials: Extraction from spin-polarized density functional theory plus dynamical mean-field theory Kvashnin, Y. O.; Grånäs, O.; Di Marco, I. Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.125133	journal	March 2015
Electrical and optical properties of FeO Bowen, H. K.; Adler, D.; Auker, B. H. Journal of Solid State Chemistry, Vol. 12, Issue 3-4, p. 355-359 https://doi.org/10.1016/0022-4596(75)90340-0	journal	January 1975
First-principles calculations of magnetic interactions in correlated systems Katsnelson, M. I.; Lichtenstein, A. I. Physical Review B, Vol. 61, Issue 13 https://doi.org/10.1103/PhysRevB.61.8906	journal	April 2000
Magnitude and Origin of the Band Gap in NiO Sawatzky, G. A.; Allen, J. W. Physical Review Letters, Vol. 53, Issue 24 https://doi.org/10.1103/PhysRevLett.53.2339	journal	December 1984
Electronic structure of MnO and CoO from the B3LYP hybrid density functional method Feng, Xiaobing Physical Review B, Vol. 69, Issue 15 https://doi.org/10.1103/PhysRevB.69.155107	journal	April 2004
Exchange coupling in transition metal monoxides: Electronic structure calculations Fischer, Guntram; Däne, Markus; Ernst, Arthur Physical Review B, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRevB.80.014408	journal	July 2009
Antiferromagnetic spintronics Jungwirth, T.; Marti, X.; Wadley, P. Nature Nanotechnology, Vol. 11, Issue 3 https://doi.org/10.1038/nnano.2016.18	journal	March 2016
Transition-metal oxides in the self-interaction–corrected density-functional formalism Svane, A.; Gunnarsson, O. Physical Review Letters, Vol. 65, Issue 9 https://doi.org/10.1103/PhysRevLett.65.1148	journal	August 1990
Theory of bulk and surface quasiparticle spectra for Fe, Co, and Ni Grechnev, Alexei; Di Marco, I.; Katsnelson, M. I. Physical Review B, Vol. 76, Issue 3 https://doi.org/10.1103/PhysRevB.76.035107	journal	July 2007
Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure Park, Hyowon; Millis, Andrew J.; Marianetti, Chris A. Physical Review B, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRevB.92.035146	journal	July 2015
Noncollinear magnetic ordering in compressed FePd $_{3}$ ordered alloy: A first principles study Kvashnin, Y. O.; Khmelevskyi, S.; Kudrnovský, J. Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174429	journal	November 2012

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Title: Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+ $U$ calculations