skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1415878
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 3; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Trimarchi, Giancarlo, Wang, Zhi, and Zunger, Alex. Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.035107.
Trimarchi, Giancarlo, Wang, Zhi, & Zunger, Alex. Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO. United States. doi:10.1103/PhysRevB.97.035107.
Trimarchi, Giancarlo, Wang, Zhi, and Zunger, Alex. Fri . "Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO". United States. doi:10.1103/PhysRevB.97.035107.
@article{osti_1415878,
title = {Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO},
author = {Trimarchi, Giancarlo and Wang, Zhi and Zunger, Alex},
abstractNote = {},
doi = {10.1103/PhysRevB.97.035107},
journal = {Physical Review B},
number = 3,
volume = 97,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.97.035107

Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Questionable collapse of the bulk modulus in CrN
journal, April 2010

  • Alling, Björn; Marten, Tobias; Abrikosov, Igor A.
  • Nature Materials, Vol. 9, Issue 4
  • DOI: 10.1038/nmat2722

Electronic Structure of the 3 d Transition-Metal Monoxides. II. Interpretation
journal, January 1972


LDA + DMFT computation of the electronic spectrum of NiO
journal, November 2006


Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Electronic properties of random alloys: Special quasirandom structures
journal, November 1990


Metal-insulator transition and local-moment collapse in FeO under pressure
journal, August 2015


Complete phase diagram of rare-earth nickelates from first-principles
journal, April 2017

  • Varignon, Julien; Grisolia, Mathieu N.; Íñiguez, Jorge
  • npj Quantum Materials, Vol. 2, Issue 1
  • DOI: 10.1038/s41535-017-0024-9

Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
journal, August 2017


Crystalline and magnetic anisotropy of the 3 d -transition metal monoxides MnO, FeO, CoO, and NiO
journal, September 2012


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Magnetic collapse and the behavior of transition metal oxides at high pressure
journal, October 2016


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
journal, November 2010


Short- and long-range order of the binary Madelung lattice
journal, March 1995


Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory
journal, September 2001


First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997

  • Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
  • Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
  • DOI: 10.1088/0953-8984/9/4/002

Crystallographic symmetry and magnetic structure of CoO
journal, July 2001


Instilling defect tolerance in new compounds
journal, September 2017

  • Walsh, Aron; Zunger, Alex
  • Nature Materials, Vol. 16, Issue 10
  • DOI: 10.1038/nmat4973

Electronic structure of ordered and disordered Cu 3 Au and Cu 3 Pd
journal, May 1992


The metal-nonmetal transition
journal, September 1970


Electronic structure calculations with dynamical mean-field theory
journal, August 2006


Dynamical Singlets and Correlation-Assisted Peierls Transition in V O 2
journal, January 2005


Electronic structure of random Al 0.5 Ga 0.5 As alloys: Test of the ‘‘special-quasirandom-structures’’ description
journal, August 1990


Short- and long-range-order effects on the electronic properties of III-V semiconductor alloys
journal, April 1995


Spectrum for Nonmagnetic Mott Insulators from Power Functional within Reduced Density Matrix Functional Theory
journal, September 2015

  • Shinohara, Y.; Sharma, S.; Shallcross, S.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 10
  • DOI: 10.1021/acs.jctc.5b00661

Recent progress in simulations of the paramagnetic state of magnetic materials
journal, April 2016

  • Abrikosov, I. A.; Ponomareva, A. V.; Steneteg, P.
  • Current Opinion in Solid State and Materials Science, Vol. 20, Issue 2
  • DOI: 10.1016/j.cossms.2015.07.003

A first-principles theory of ferromagnetic phase transitions in metals
journal, June 1985

  • Gyorffy, B. L.; Pindor, A. J.; Staunton, J.
  • Journal of Physics F: Metal Physics, Vol. 15, Issue 6
  • DOI: 10.1088/0305-4608/15/6/018

Method for locating low-energy solutions within DFT + U
journal, November 2010


Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO
journal, June 2007


Efficient stochastic generation of special quasirandom structures
journal, September 2013


Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005


X-Ray Diffraction Study on CoO
journal, May 1966

  • Saito, Shozo; Nakahigashi, Kiyotaka; Shimomura, Yasumitsu
  • Journal of the Physical Society of Japan, Vol. 21, Issue 5
  • DOI: 10.1143/JPSJ.21.850

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

  • Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
  • International Journal of Quantum Chemistry, Vol. 114, Issue 1
  • DOI: 10.1002/qua.24521

Occupation matrix control of d- and f-electron localisations using DFT + U
journal, January 2014

  • Allen, Jeremy P.; Watson, Graeme W.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 39
  • DOI: 10.1039/C4CP01083C

Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO
journal, April 2013


The magnetism of iron
journal, March 1979


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Insulating gap in FeO: Correlations and covalency
journal, May 1997


Reduction of the bulk modulus at high pressure in CrN
journal, October 2009

  • Rivadulla, Francisco; Bañobre-López, Manuel; Quintela, Camilo X.
  • Nature Materials, Vol. 8, Issue 12
  • DOI: 10.1038/nmat2549

Single-Site Functional-Integral Approach to Itinerant-Electron Ferromagnetism
journal, May 1979

  • Hasegawa, Hideo
  • Journal of the Physical Society of Japan, Vol. 46, Issue 5
  • DOI: 10.1143/JPSJ.46.1504

Local correlations and hole doping in NiO: A dynamical mean-field study
journal, April 2007


Monoclinic nearly stoichiometric wüstite at low temperatures
journal, February 2002

  • Fjellvåg, Helmer; Hauback, Bjørn C.; Vogt, Tom
  • American Mineralogist, Vol. 87, Issue 2-3
  • DOI: 10.2138/am-2002-2-318

Habituation based synaptic plasticity and organismic learning in a quantum perovskite
journal, August 2017


DFT + U calculations of the ground state and metastable states of uranium dioxide
journal, June 2009


Metallic oxides
journal, January 1971


Ground-state structures and the random-state energy of the Madelung lattice
journal, December 1990


Electronic structure of random Ag 0.5 Pd 0.5 and Ag 0.5 Au 0.5 alloys
journal, November 1991


Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Band-structure calculations for the 3 d transition metal oxides in G W
journal, February 2013


The alloy theoretic automated toolkit: A user guide
journal, December 2002


Ising-like Description of Structurally Relaxed Ordered and Disordered Alloys
journal, October 1995


Mean-Value Point in the Brillouin Zone
journal, June 1973


Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
journal, January 1996

  • Georges, Antoine; Kotliar, Gabriel; Krauth, Werner
  • Reviews of Modern Physics, Vol. 68, Issue 1
  • DOI: 10.1103/RevModPhys.68.13

Special quasirandom structures
journal, July 1990


Special Points in the Brillouin Zone
journal, December 1973


First-Principles Combinatorial Design of Transition Temperatures in Multicomponent Systems: The Case of Mn in GaAs
journal, July 2006


Electronic structure of rare-earth nitrides using the LSDA + U approach: Importance of allowing 4 f orbitals to break the cubic crystal symmetry
journal, January 2007


Transition-metal oxides in the self-interaction–corrected density-functional formalism
journal, August 1990


Magnetism of iron. II
journal, December 1979


Order- N Multiple Scattering Approach to Electronic Structure Calculations
journal, October 1995


Transition-Metal Monoxides: Band or Mott Insulators
journal, May 1984


Electronic Structure of the 3 d Transition-Metal Monoxides. I. Energy-Band Results
journal, January 1972


First-principles statistical mechanics of structural stability of intermetallic compounds
journal, July 1991


Polaronic Hole Trapping in Doped BaBiO 3
journal, June 2009


Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard U Approach
journal, September 2006


Self-interaction correction in multiple scattering theory: application to transition metal oxides
journal, January 2009


Band theory of insulating transition-metal monoxides: Band-structure calculations
journal, October 1984