LDA + $U_{sc}$ calculations of phase relations in FeO

Sun, Yang; Cococcioni, Matteo; Wentzcovitch, Renata M.

doi:10.1103/physrevmaterials.4.063605

LDA + $$U_{sc}$$ calculations of phase relations in FeO

Journal Article · Tue Jun 09 00:00:00 EDT 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.4.063605· OSTI ID:1803887

^[1]; Cococcioni, Matteo ^[2]; Wentzcovitch, Renata M. ^[3]

Columbia Univ., New York, NY (United States); OSTI
University of Pavia (Italy)
Columbia Univ., New York, NY (United States)

Using the LDA + $$U_{sc}$$ method, we present calculation phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. In this work, the Hubbard parameter $$\textit{U}$$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA + $$U_{sc}$$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating $$\textit{B}$$1 and $$\textit{iB}$$8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an $$\textit{nB}$$8 metallic state and a consistent $$\textit{iB}$$8 to $$\textit{nB}$$8 insulator to metal transition pressure.

View Accepted Manuscript (DOE)

Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0019759

OSTI ID:: 1803887

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (58)

Thermoelasticity of Fe ²⁺ -bearing bridgmanite Shukla, Gaurav; Wu, Zhongqing; Hsu, Han Geophysical Research Letters, Vol. 42, Issue 6 https://doi.org/10.1002/2014GL062888	journal	March 2015
Crystallographic preferred orientation in wüstite (FeO) through the cubic-to-rhombohedral phase transition Kaercher, P.; Speziale, S.; Miyagi, L. Physics and Chemistry of Minerals, Vol. 39, Issue 8 https://doi.org/10.1007/s00269-012-0516-x	journal	July 2012
Phase Transitions and Mineralogy of the Lower Mantle Irifune, T.; Tsuchiya, T. Treatise on Geophysics https://doi.org/10.1016/B978-0-444-53802-4.00030-0	book	January 2015
Spin transition in (Mg,Fe)SiO3 perovskite under pressure Umemoto, Koichiro; Wentzcovitch, Renata M.; Yu, Yonggang G. Earth and Planetary Science Letters, Vol. 276, Issue 1-2 https://doi.org/10.1016/j.epsl.2008.09.025	journal	November 2008
Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure Hsu, Han; Umemoto, Koichiro; Blaha, Peter Earth and Planetary Science Letters, Vol. 294, Issue 1-2 https://doi.org/10.1016/j.epsl.2010.02.031	journal	May 2010
High pressure and high temperature phase transitions of FeO Murakami, Motohiko; Hirose, Kei; Ono, Shigeaki Physics of the Earth and Planetary Interiors, Vol. 146, Issue 1-2 https://doi.org/10.1016/j.pepi.2003.06.011	journal	August 2004
Phase transition boundary between B1 and B8 structures of FeO up to 210GPa Ozawa, Haruka; Hirose, Kei; Tateno, Shigehiko Physics of the Earth and Planetary Interiors, Vol. 179, Issue 3-4 https://doi.org/10.1016/j.pepi.2009.11.005	journal	April 2010
First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+ U and Hybrid Functional Method Eom, Taedaehyeong; Lim, Hyung-Kyu; Goddard, William A. The Journal of Physical Chemistry C, Vol. 119, Issue 1 https://doi.org/10.1021/jp508096b	journal	December 2014
Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg _1−x ,Fe _x )O system Persson, Kristin; Bengtson, Amelia; Ceder, Gerbrand Geophysical Research Letters, Vol. 33, Issue 16 https://doi.org/10.1029/2006GL026621	journal	January 2006
First-principles prediction of the high-pressure phase transition and electronic structure of FeO: Implications for the chemistry of the lower mantle and core Sherman, David M.; Jansen, Henri J. F. Geophysical Research Letters, Vol. 22, Issue 8 https://doi.org/10.1029/94GL03010	journal	April 1995
Static compression of wüstite (Fe _0.98 O) to 120 GPa Yagi, Takehiko; Suzuki, Toshihiro; Akimoto, Syun-Iti Journal of Geophysical Research: Solid Earth, Vol. 90, Issue B10 https://doi.org/10.1029/JB090iB10p08784	journal	September 1985
FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles Hu, Qingyang; Kim, Duck Young; Yang, Wenge Nature, Vol. 534, Issue 7606 https://doi.org/10.1038/nature18018	journal	June 2016
Stable intermediate-spin ferrous iron in lower-mantle perovskite McCammon, C.; Kantor, I.; Narygina, O. Nature Geoscience, Vol. 1, Issue 10 https://doi.org/10.1038/ngeo309	journal	September 2008
Connection between Mott physics and crystal structure in a series of transition metal binary compounds Lanatà, Nicola; Lee, Tsung-Han; Yao, Yong-Xin npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0169-0	journal	March 2019
Structure prediction drives materials discovery Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang Nature Reviews Materials, Vol. 4, Issue 5 https://doi.org/10.1038/s41578-019-0101-8	journal	April 2019
Anomalous compressibility of ferropericlase throughout the iron spin cross-over Wentzcovitch, R. M.; Justo, J. F.; Wu, Z. Proceedings of the National Academy of Sciences, Vol. 106, Issue 21 https://doi.org/10.1073/pnas.0812150106	journal	May 2009
Discovery of the recoverable high-pressure iron oxide Fe4O5 Lavina, B.; Dera, P.; Kim, E. Proceedings of the National Academy of Sciences, Vol. 108, Issue 42 https://doi.org/10.1073/pnas.1107573108	journal	October 2011
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
An adaptive genetic algorithm for crystal structure prediction Wu, S. Q.; Ji, M.; Wang, C. Z. Journal of Physics: Condensed Matter, Vol. 26, Issue 3 https://doi.org/10.1088/0953-8984/26/3/035402	journal	December 2013
Computational searches for iron oxides at high pressures Weerasinghe, Gihan L.; Pickard, Chris J.; Needs, R. J. Journal of Physics: Condensed Matter, Vol. 27, Issue 45 https://doi.org/10.1088/0953-8984/27/45/455501	journal	October 2015
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials Floris, A.; Timrov, I.; Himmetoglu, B. Physical Review B, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevB.101.064305	journal	February 2020
Band theory of insulating transition-metal monoxides: Band-structure calculations Terakura, K.; Oguchi, T.; Williams, A. R. Physical Review B, Vol. 30, Issue 8 https://doi.org/10.1103/PhysRevB.30.4734	journal	October 1984
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
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
Energy versus free-energy conservation in first-principles molecular dynamics Wentzcovitch, Renata M.; Martins, José Luís; Allen, Philip B. Physical Review B, Vol. 45, Issue 19 https://doi.org/10.1103/PhysRevB.45.11372	journal	May 1992
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
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
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
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
High-pressure experimental evidence for metal FeO with normal NiAs-type structure Ohta, Kenji; Hirose, Kei; Shimizu, Katsuya Physical Review B, Vol. 82, Issue 17 https://doi.org/10.1103/PhysRevB.82.174120	journal	November 2010
Orbital-selective pressure-driven metal to insulator transition in FeO from dynamical mean-field theory Shorikov, A. O.; Pchelkina, Z. V.; Anisimov, V. I. Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195101	journal	November 2010
Spin crossover, structural change, and metallization in NiAs-type FeO at high pressure Ozawa, Haruka; Hirose, Kei; Ohta, Kenji Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.134417	journal	October 2011
First-principles study of intermediate-spin ferrous iron in the Earth's lower mantle Hsu, Han; Wentzcovitch, Renata M. Physical Review B, Vol. 90, Issue 19 https://doi.org/10.1103/PhysRevB.90.195205	journal	November 2014
Metal-insulator transition and local-moment collapse in FeO under pressure Leonov, I. Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.085142	journal	August 2015
Hubbard parameters from density-functional perturbation theory Timrov, Iurii; Marzari, Nicola; Cococcioni, Matteo Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevB.98.085127	journal	August 2018
Experimental and Theoretical Evidence for Pressure-Induced Metallization in FeO with Rocksalt-Type Structure Ohta, Kenji; Cohen, R. E.; Hirose, Kei Physical Review Letters, Vol. 108, Issue 2 https://doi.org/10.1103/PhysRevLett.108.026403	journal	January 2012
High Pressure Collapse of Magnetism in F e 0.94 O: Mössbauer Spectroscopy Beyond 100 GPa Pasternak, M. P.; Taylor, R. D.; Jeanloz, R. Physical Review Letters, Vol. 79, Issue 25 https://doi.org/10.1103/PhysRevLett.79.5046	journal	December 1997
Inverse versus Normal NiAs Structures as High-Pressure Phases of FeO and MnO Fang, Z.; Terakura, K.; Sawada, H. Physical Review Letters, Vol. 81, Issue 5 https://doi.org/10.1103/PhysRevLett.81.1027	journal	August 1998
Magnetism in FeO at Megabar Pressures from X-Ray Emission Spectroscopy Badro, James; Struzhkin, Viktor V.; Shu, Jinfu Physical Review Letters, Vol. 83, Issue 20 https://doi.org/10.1103/PhysRevLett.83.4101	journal	November 1999
Spin Transition in Magnesiowüstite in Earth’s Lower Mantle Tsuchiya, Taku; Wentzcovitch, Renata M.; da Silva, Cesar R. S. Physical Review Letters, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevLett.96.198501	journal	May 2006
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach Kulik, Heather J.; Cococcioni, Matteo; Scherlis, Damian A. Physical Review Letters, Vol. 97, Issue 10 https://doi.org/10.1103/PhysRevLett.97.103001	journal	September 2006
Metal-Ligand Interplay in Strongly Correlated Oxides: A Parametrized Phase Diagram for Pressure-Induced Spin Transitions Mattila, Aleksi; Rueff, Jean-Pascal; Badro, James Physical Review Letters, Vol. 98, Issue 19 https://doi.org/10.1103/PhysRevLett.98.196404	journal	May 2007
Energetics and cathode voltages of Li M PO 4 olivines ( M = Fe , Mn) from extended Hubbard functionals Cococcioni, Matteo; Marzari, Nicola Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevMaterials.3.033801	journal	March 2019
Parametrization of LSDA + U for noncollinear magnetic configurations: Multipolar magnetism in UO 2 Dudarev, S. L.; Liu, P.; Andersson, D. A. Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/PhysRevMaterials.3.083802	journal	August 2019
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions Georges, Antoine; Kotliar, Gabriel; Krauth, Werner Reviews of Modern Physics, Vol. 68, Issue 1 https://doi.org/10.1103/RevModPhys.68.13	journal	January 1996
FINDSYM : program for identifying the space-group symmetry of a crystal Stokes, Harold T.; Hatch, Dorian M. Journal of Applied Crystallography, Vol. 38, Issue 1 https://doi.org/10.1107/S0021889804031528	journal	January 2005
Single-crystal synchrotron X-ray diffraction study of wüstite and magnesiowüstite at lower-mantle pressures Jacobsen, Steven D.; Lin, Jung-Fu; Angel, Ross J. Journal of Synchrotron Radiation, Vol. 12, Issue 5 https://doi.org/10.1107/S0909049505022326	journal	August 2005
Unraveling the complexity of iron oxides at high pressure and temperature: Synthesis of Fe₅O₆ Lavina, Barbara; Meng, Yue Science Advances, Vol. 1, Issue 5, Article No. e1400260 https://doi.org/10.1126/sciadv.1400260	journal	June 2015
In Situ Determination of the NiAs Phase of FeO at High Pressure and Temperature Fei, Y.; Mao, H. -k. Science, Vol. 266, Issue 5191 https://doi.org/10.1126/science.266.5191.1678	journal	December 1994
Magnetic Collapse in Transition Metal Oxides at High Pressure: Implications for the Earth Cohen, R. E. Science, Vol. 275, Issue 5300 https://doi.org/10.1126/science.275.5300.654	journal	January 1997
Possible polytypism in FeO at high pressures Mazin, Igor I.; Fei, Yingwei; Downs, Robert American Mineralogist, Vol. 83, Issue 5-6 https://doi.org/10.2138/am-1998-5-605	journal	June 1998
Monoclinic nearly stoichiometric wüstite at low temperatures Fjellvåg, Helmer; Hauback, Bjørn C.; Vogt, Tom American Mineralogist, Vol. 87, Issue 2-3 https://doi.org/10.2138/am-2002-2-318	journal	February 2002
Structure, metal-insulator transitions, and magnetic properties of FeO at high pressures Gramsch, Stephen A.; Cohen, Ronald E.; Savrasov, Sergej Yu American Mineralogist, Vol. 88, Issue 2-3 https://doi.org/10.2138/am-2003-2-301	journal	February 2003
Spin-State Crossover of Iron in Lower-Mantle Minerals: Results of DFT+U Investigations Hsu, H.; Umemoto, K.; Wu, Z. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.09	journal	January 2010
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials Oganov, A. R.; Ma, Y.; Lyakhov, A. O. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.13	journal	January 2010
Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory Wentzcovitch, R. M.; Yu, Y. G.; Wu, Z. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.4	journal	January 2010

Similar Records

Consistent LDA' + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals

Journal Article · Mon Apr 15 00:00:00 EDT 2013 · Journal of Experimental and Theoretical Physics · OSTI ID:22126554

Phonon dispersion throughout the iron spin crossover in ferropericlase

Journal Article · Thu Sep 24 20:00:00 EDT 2020 · Physical Review B · OSTI ID:1803886

LDA+DMFT Approach to Materials with Strong Electronic Correlations

Conference · Sat Dec 01 23:00:00 EST 2001 · OSTI ID:15002368

Related Subjects

36 MATERIALS SCIENCE
Materials Science

LDA + $$U_{sc}$$ calculations of phase relations in FeO

Citation Formats

References (58)

Similar Records

Related Subjects