Crystal-field calculations for transition-metal ions by application of an opposing potential

Zhou, Fei; Aberg, Daniel

doi:10.1103/PhysRevB.93.085123

Title: Crystal-field calculations for transition-metal ions by application of an opposing potential

Journal Article · Tue Feb 16 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.085123· OSTI ID:1260500

Zhou, Fei ^[1]; Aberg, Daniel ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal-field parameters of transition-metal impurities in insulator hosts. Through constrained density functional calculations, OCP obtains the constraining Lagrange multipliers, which act as a cancellation potential against the crystal field and lead to spherical d-electron distribution. Furthermore, the method is applied to several insulators doped with Mn⁴⁺ and Mn²⁺ ions and shown to be in good agreement with experiment.

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Research Organization:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1260500

Alternate ID(s):: OSTI ID: 1238086

Report Number(s):: LLNL-JRNL-678863; PRBMDO

Journal Information:: Physical Review B, Vol. 93, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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References (33)

Matrix Elements and Operator Equivalents Connected with the Magnetic Properties of Rare Earth Ions Stevens, K. W. H. Proceedings of the Physical Society. Section A, Vol. 65, Issue 3 https://doi.org/10.1088/0370-1298/65/3/308	journal	March 1952
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab initio calculations of crystal-field for actinide dioxides Gaigalas, G.; Gaidamauskas, E.; Rudzikas, Z. Lithuanian Journal of Physics, Vol. 49, Issue 4 https://doi.org/10.3952/lithjphys.49405	journal	January 2009
Electronic States of Mn2+-Activated Phosphors. Palumbo, D. T.; Brown, J. J. Journal of The Electrochemical Society, Vol. 117, Issue 9 https://doi.org/10.1149/1.2407765	journal	January 1970
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Permanent magnets based on R-Fe-B and R-Fe-C alloys Burzo, E. Reports on Progress in Physics, Vol. 61, Issue 9 https://doi.org/10.1088/0034-4885/61/9/001	journal	September 1998
Spectroscopic Properties of Rare Earths Wybourne, Brian G.; Meggers, William F. Physics Today, Vol. 18, Issue 9 https://doi.org/10.1063/1.3047727	journal	September 1965
Crystal field and magnetic structure of UO $_{2}$ Zhou, Fei; Ozoliņš, Vidvuds Physical Review B, Vol. 83, Issue 8 https://doi.org/10.1103/PhysRevB.83.085106	journal	February 2011
Exploiting single-ion anisotropy in the design of f-element single-molecule magnets Rinehart, Jeffrey D.; Long, Jeffrey R. Chemical Science, Vol. 2, Issue 11 https://doi.org/10.1039/c1sc00513h	journal	January 2011
Theory of the Variations in Paramagnetic Anisotropy Among Different Salts of the Iron Group Van Vleck, J. H. Physical Review, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRev.41.208	journal	July 1932
Crystal-field levels and magnetic susceptibility in ${PuO}_{2}$ Colarieti-Tosti, M.; Eriksson, O.; Nordström, L. Physical Review B, Vol. 65, Issue 19 https://doi.org/10.1103/PhysRevB.65.195102	journal	April 2002
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Crystal–field parameters from ab initio calculations Reid, Michael F.; Duan, Chang-Kui; Zhou, Hongwei Journal of Alloys and Compounds, Vol. 488, Issue 2 https://doi.org/10.1016/j.jallcom.2008.12.004	journal	December 2009
Linear theory of magnetocrystalline anisotropy and magnetostriction in exchange-dominated 3 d -4 f intermetallics Kuz’min, M. D. Physical Review B, Vol. 46, Issue 13 https://doi.org/10.1103/PhysRevB.46.8219	journal	October 1992
On the optical properties of the Mn4+ ion in solids Brik, M. G.; Srivastava, A. M. Journal of Luminescence, Vol. 133 https://doi.org/10.1016/j.jlumin.2011.08.047	journal	January 2013
Local structure determination of Mn2+ in CaCl2:Mn2+ by optical spectroscopy Castañeda, D.; Muñoz H., G.; Caldiño, U. Optical Materials, Vol. 27, Issue 8 https://doi.org/10.1016/j.optmat.2004.10.009	journal	May 2005
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
Electronic Energy Levels of the Mn ⁴⁺ Ion in the Perovskite, CaZrO ₃ Brik, Mikhail G.; Srivastava, Alok M. ECS Journal of Solid State Science and Technology, Vol. 2, Issue 7 https://doi.org/10.1149/2.020307jss	journal	January 2013
Crystal field of rare earth impurities in LaF3 Novák, P.; Kuneš, J.; Knížek, K. Optical Materials, Vol. 37 https://doi.org/10.1016/j.optmat.2014.07.001	journal	November 2014
Covalent bonding of Mn ²⁺ ions in octahedral and tetrahedral coordination Curie, Daniel; Barthou, Carlos; Canny, Bernard The Journal of Chemical Physics, Vol. 61, Issue 8 https://doi.org/10.1063/1.1682461	journal	October 1974
Calculation of crystal-field parameters in the R ${Ni}_{5}$ ( R =rare earth) system Novák, P.; Kuriplach, J. Physical Review B, Vol. 50, Issue 4 https://doi.org/10.1103/PhysRevB.50.2085	journal	July 1994
Crystal field parameters with Wannier functions: Application to rare-earth aluminates Novák, P.; Knížek, K.; Kuneš, J. Physical Review B, Vol. 87, Issue 20 https://doi.org/10.1103/PhysRevB.87.205139	journal	May 2013
Magnetocrystalline anisotropy of 3 d -4 f intermetallics: Breakdown of the linear theory Kuz’min, M. D.; Coey, J. M. D. Physical Review B, Vol. 50, Issue 17 https://doi.org/10.1103/PhysRevB.50.12533	journal	November 1994
Crystal field and magnetism of Pr ³⁺ and Nd ³⁺ ions in orthorhombic perovskites Novák, P.; Knížek, K.; Maryško, M. Journal of Physics: Condensed Matter, Vol. 25, Issue 44 https://doi.org/10.1088/0953-8984/25/44/446001	journal	October 2013
Luminescence spectra of SrTiO3:Mn4+ Bryknar, Z.; Trepakov, V.; Potůček, Z. Journal of Luminescence, Vol. 87-89 https://doi.org/10.1016/S0022-2313(99)00325-7	journal	May 2000
Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations Hu, Liusen; Reid, Michael F.; Duan, Chang-Kui Journal of Physics: Condensed Matter, Vol. 23, Issue 4 https://doi.org/10.1088/0953-8984/23/4/045501	journal	January 2011
Structural, optical and crystal field analyses of undoped and Mn2+-doped ZnS nanoparticles synthesized via reverse micelle route Krsmanović Whiffen, R. M.; Jovanović, D. J.; Antić, Ž. Journal of Luminescence, Vol. 146 https://doi.org/10.1016/j.jlumin.2013.09.032	journal	February 2014
Properties of Na2SiF6:Mn4+ and Na2GeF6:Mn4+ red phosphors synthesized by wet chemical etching Xu, Yan Kai; Adachi, Sadao Journal of Applied Physics, Vol. 105, Issue 1 https://doi.org/10.1063/1.3056375	journal	January 2009
Electronic States of Mn2+-Activated Phosphors Palumbo, D. T.; Brown, J. J. Journal of The Electrochemical Society, Vol. 118, Issue 7 https://doi.org/10.1149/1.2408272	journal	January 1971
Obtaining correct orbital ground states in $f$ -electron systems using a nonspherical self-interaction-corrected $LDA + U$ method Zhou, Fei; Ozoliņš, V. Physical Review B, Vol. 80, Issue 12 https://doi.org/10.1103/PhysRevB.80.125127	journal	September 2009
Crystal field, phonon coupling and emission shift of Mn2+ in ZnS:Mn nanoparticles Chen, Wei; Sammynaiken, Ramaswami; Huang, Yining Journal of Applied Physics, Vol. 89, Issue 2 https://doi.org/10.1063/1.1332795	journal	January 2001
Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites Novák, P.; Nekvasil, V.; Knížek, K. Journal of Magnetism and Magnetic Materials, Vol. 358-359 https://doi.org/10.1016/j.jmmm.2014.01.076	journal	May 2014
Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides Zhou, Fei; Ozoliņš, Vidvuds Physical Review B, Vol. 85, Issue 7 https://doi.org/10.1103/PhysRevB.85.075124	journal	February 2012

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