Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.

doi:10.1063/1.4934262

Title: Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Journal Article · Wed Oct 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4934262· OSTI ID:22493179

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.

We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To study defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.

Cite

Export

Save

OSTI ID:: 22493179

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

References (33)

Quantum Monte Carlo calculations for ground and excited states Needs, R. J.; Kent, P. R. C.; Porter, A. R. International Journal of Quantum Chemistry, Vol. 86, Issue 2 https://doi.org/10.1002/qua.1602	journal	November 2001
NiO: lattice parameter, thermal expansion Madelung, O.; Rossler, U.; Schulz, M. Non-Tetrahedrally Bonded Binary Compounds II https://doi.org/10.1007/10681735_510	book	January 2000
PdO: optical properties, dielectric constant Nilsson, P. O. Non-Tetrahedrally Bonded Binary Compounds II https://doi.org/10.1007/10681735_524	book	January 1979
Correlation between electrical properties and point defects in NiO thin films Kwon, Yong Hun; Chun, Sung Hyun; Han, Jae-Hee Metals and Materials International, Vol. 18, Issue 6 https://doi.org/10.1007/s12540-012-6012-5	journal	December 2012
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
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
Covalency Parameters in MnO, α‐MnS, and NiO Fender, B. E. F.; Jacobson, A. J.; Wedgwood, F. A. The Journal of Chemical Physics, Vol. 48, Issue 3 https://doi.org/10.1063/1.1668855	journal	February 1968
Reproducible resistance switching in polycrystalline NiO films Seo, S.; Lee, M. J.; Seo, D. H. Applied Physics Letters, Vol. 85, Issue 23 https://doi.org/10.1063/1.1831560	journal	December 2004
Point defects in sputtered NiO films Jang, Wei-Luen; Lu, Yang-Ming; Hwang, Weng-Sing Applied Physics Letters, Vol. 94, Issue 6 https://doi.org/10.1063/1.3081025	journal	February 2009
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim The Journal of Chemical Physics, Vol. 142, Issue 16 https://doi.org/10.1063/1.4919242	journal	April 2015
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method Leslie, M.; Gillan, N. J. Journal of Physics C: Solid State Physics, Vol. 18, Issue 5 https://doi.org/10.1088/0022-3719/18/5/005	journal	February 1985
The Basis of the Electron Theory of Metals, with Special Reference to the Transition Metals Mott, N. F. Proceedings of the Physical Society. Section A, Vol. 62, Issue 7 https://doi.org/10.1088/0370-1298/62/7/303	journal	July 1949
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
Continuum variational and diffusion quantum Monte Carlo calculations Needs, R. J.; Towler, M. D.; Drummond, N. D. Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/023201	journal	December 2009
Accurate screened exchange band structures for the transition metal monoxides MnO, FeO, CoO and NiO Gillen, Roland; Robertson, John Journal of Physics: Condensed Matter, Vol. 25, Issue 16 https://doi.org/10.1088/0953-8984/25/16/165502	journal	April 2013
Electron correlations in narrow energy bands. II. The degenerate band case Hubbard, J. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 277, Issue 1369, p. 237-259 https://doi.org/10.1098/rspa.1964.0019	journal	January 1964
Electron correlations in narrow energy bands III. An improved solution Hubbard, J. Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 281, Issue 1386, p. 401-419 https://doi.org/10.1098/rspa.1964.0190	journal	September 1964
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
Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions Fraser, Louisa M.; Foulkes, W. M. C.; Rajagopal, G. Physical Review B, Vol. 53, Issue 4 https://doi.org/10.1103/physrevb.53.1814	journal	January 1996
Elimination of Coulomb finite-size effects in quantum many-body simulations Williamson, A. J.; Rajagopal, G.; Needs, R. J. Physical Review B, Vol. 55, Issue 8 https://doi.org/10.1103/physrevb.55.r4851	journal	February 1997
Diffusion quantum Monte Carlo calculations of the excited states of silicon Williamson, A. J.; Hood, Randolph Q.; Needs, R. J. Physical Review B, Vol. 57, Issue 19 https://doi.org/10.1103/physrevb.57.12140	journal	May 1998
Finite-size errors in continuum quantum Monte Carlo calculations Drummond, N. D.; Needs, R. J.; Sorouri, A. Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/physrevb.78.125106	journal	September 2008
Finite-Size Error in Many-Body Simulations with Long-Range Interactions Chiesa, Simone; Ceperley, David M.; Martin, Richard M. Physical Review Letters, Vol. 97, Issue 7 https://doi.org/10.1103/physrevlett.97.076404	journal	August 2006
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO Needs, R. J.; Towler, M. D. Proceedings of the 11th International Conference, Recent Progress in Many-Body Theories https://doi.org/10.1142/9789812777843_0049	conference	November 2011
NiO: Correlated Bandstructure of a Charge-Transfer Insulator Kunes, J.; Anisimov, V. I.; Skornyakov, S. L. arXiv https://doi.org/10.48550/arxiv.0705.1692	text	January 2007
Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO Gillen, Roland; Robertson, John arXiv https://doi.org/10.48550/arxiv.1208.0786	text	January 2012
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 arXiv https://doi.org/10.48550/arxiv.1402.5561	text	January 2014
Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems Savrasov, S. Y.; Kotliar, G. arXiv https://doi.org/10.48550/arxiv.cond-mat/0206136	text	January 2002
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO Faleev, Sergey V.; van Schilfgaarde, Mark; Kotani, Takao arXiv https://doi.org/10.48550/arxiv.cond-mat/0310677	text	January 2003
The Finite Size Error in Many-body Simulations with long-Ranged Interactions Chiesa, Simone; Ceperley, David M.; Martin, Richard M. arXiv https://doi.org/10.48550/arxiv.cond-mat/0605004	text	January 2006

Cited By (10)

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947569	journal	May 2016
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A. The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4991414	journal	July 2017
Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide Zhang, Shuai; Malone, Fionn D.; Morales, Miguel A. The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5040900	journal	October 2018
Screened range-separated hybrid by balancing the compact and slowly varying density regimes: Satisfaction of local density linear response Jana, Subrata; Patra, Abhilash; Constantin, Lucian A. The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5131530	journal	January 2020
Discovering correlated fermions using quantum Monte Carlo Wagner, Lucas K.; Ceperley, David M. Reports on Progress in Physics, Vol. 79, Issue 9 https://doi.org/10.1088/0034-4885/79/9/094501	journal	August 2016
Quantum vortex melting and superconductor insulator transition in a 2D Josephson junction array in a perpendicular magnetic field via diffusion Monte Carlo Karki, Pragalv; Loh, Yen Lee Journal of Physics: Condensed Matter, Vol. 30, Issue 38 https://doi.org/10.1088/1361-648x/aadafb	journal	August 2018
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
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A. Physical Review B, Vol. 93, Issue 7 https://doi.org/10.1103/physrevb.93.075143	journal	February 2016
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
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1608.06321	text	January 2016

Similar Records

Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Journal Article · Wed Oct 28 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:22493179

Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; +1 more

Diffusion quantum Monte Carlo calculations of SrFeO₃ and LaFeO₃

Journal Article · Tue Jul 18 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:22493179

Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.; +1 more

Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance

Journal Article · Mon Sep 21 00:00:00 EDT 2015 · Applied Physics Letters · OSTI ID:22493179

Guo, Y.; Robertson, J.

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BRILLOUIN ZONES
DEFECTS
DIFFUSION
EV RANGE
EXCITED STATES
FORMATION HEAT
LATTICE PARAMETERS
MANY-BODY PROBLEM
MONTE CARLO METHOD
NICKEL
NICKEL OXIDES
OXYGEN
PHOTOELECTRON SPECTROSCOPY

Title: Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

Citation Formats

References (33)

Cited By (10)

Similar Records

Related Subjects