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

Abstract

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.

Authors:

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

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

Publication Date:: Tue Feb 16 00:00:00 EST 2016

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

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

OSTI Identifier:: 1260500

Alternate Identifier(s):: OSTI ID: 1238086

Report Number(s):: LLNL-JRNL-678863
Journal ID: ISSN 2469-9950; PRBMDO

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 93; Journal Issue: 8; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Zhou, Fei, and Aberg, Daniel. Crystal-field calculations for transition-metal ions by application of an opposing potential.  United States: N. p., 2016. 
Web.  doi:10.1103/PhysRevB.93.085123.

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                    Zhou, Fei, & Aberg, Daniel. Crystal-field calculations for transition-metal ions by application of an opposing potential.  United States.  https://doi.org/10.1103/PhysRevB.93.085123

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                    Zhou, Fei, and Aberg, Daniel. Tue .  
"Crystal-field calculations for transition-metal ions by application of an opposing potential".  United States.  https://doi.org/10.1103/PhysRevB.93.085123.  https://www.osti.gov/servlets/purl/1260500.

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@article{osti_1260500,

  title        = {Crystal-field calculations for transition-metal ions by application of an opposing potential},

  author       = {Zhou, Fei and Aberg, Daniel},

  abstractNote = {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.},

  doi          = {10.1103/PhysRevB.93.085123},

  journal      = {Physical Review B},

  number       = 8,

  volume       = 93,

  place        = {United States},

  year         = {Tue Feb 16 00:00:00 EST 2016},

  month        = {Tue Feb 16 00:00:00 EST 2016}

}

Copy to clipboard

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https://doi.org/10.1103/PhysRevB.93.085123

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Works referencing / citing this record:

A remarkably tunable emission from red to yellow to green in Mn4+-activated CaAl12O19 phosphor via co-doping Bi3+
journal, May 2019

Zhao, Caiyue; Xu, Yudong; Wang, Lei
Journal of Materials Science: Materials in Electronics, Vol. 30, Issue 12
DOI: 10.1007/s10854-019-01491-x

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

Abstract

Citation Formats

Matrix Elements and Operator Equivalents Connected with the Magnetic Properties of Rare Earth Ions journal, March 1952

Generalized Gradient Approximation Made Simple journal, October 1996

Ab initio calculations of crystal-field for actinide dioxides journal, January 2009

Electronic States of Mn2+-Activated Phosphors. journal, January 1970

Projector augmented-wave method journal, December 1994

Permanent magnets based on R-Fe-B and R-Fe-C alloys journal, September 1998

Spectroscopic Properties of Rare Earths journal, September 1965

Crystal field and magnetic structure of UO 2 journal, February 2011

Exploiting single-ion anisotropy in the design of f-element single-molecule magnets journal, January 2011

Theory of the Variations in Paramagnetic Anisotropy Among Different Salts of the Iron Group journal, July 1932

Crystal-field levels and magnetic susceptibility in PuO 2 journal, April 2002

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

Crystal–field parameters from ab initio calculations journal, December 2009

Linear theory of magnetocrystalline anisotropy and magnetostriction in exchange-dominated 3 d -4 f intermetallics journal, October 1992

On the optical properties of the Mn4+ ion in solids journal, January 2013

Local structure determination of Mn2+ in CaCl2:Mn2+ by optical spectroscopy journal, May 2005

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

Electronic Energy Levels of the Mn 4+ Ion in the Perovskite, CaZrO 3 journal, January 2013

Crystal field of rare earth impurities in LaF3 journal, November 2014

Covalent bonding of Mn 2+ ions in octahedral and tetrahedral coordination journal, October 1974

Calculation of crystal-field parameters in the R Ni 5 ( R =rare earth) system journal, July 1994

Crystal field parameters with Wannier functions: Application to rare-earth aluminates journal, May 2013

Magnetocrystalline anisotropy of 3 d -4 f intermetallics: Breakdown of the linear theory journal, November 1994

Crystal field and magnetism of Pr 3+ and Nd 3+ ions in orthorhombic perovskites journal, October 2013

Luminescence spectra of SrTiO3:Mn4+ journal, May 2000

Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations journal, January 2011

Structural, optical and crystal field analyses of undoped and Mn2+-doped ZnS nanoparticles synthesized via reverse micelle route journal, February 2014

Properties of Na2SiF6:Mn4+ and Na2GeF6:Mn4+ red phosphors synthesized by wet chemical etching journal, January 2009

Electronic States of Mn2+-Activated Phosphors journal, January 1971

Obtaining correct orbital ground states in f -electron systems using a nonspherical self-interaction-corrected LDA + U method journal, September 2009

Crystal field, phonon coupling and emission shift of Mn2+ in ZnS:Mn nanoparticles journal, January 2001

Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites journal, May 2014

Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides journal, February 2012

A remarkably tunable emission from red to yellow to green in Mn4+-activated CaAl12O19 phosphor via co-doping Bi3+ journal, May 2019

Matrix Elements and Operator Equivalents Connected with the Magnetic Properties of Rare Earth Ions
journal, March 1952

Generalized Gradient Approximation Made Simple
journal, October 1996

Ab initio calculations of crystal-field for actinide dioxides
journal, January 2009

Electronic States of Mn2+-Activated Phosphors.
journal, January 1970

Projector augmented-wave method
journal, December 1994

Permanent magnets based on R-Fe-B and R-Fe-C alloys
journal, September 1998

Spectroscopic Properties of Rare Earths
journal, September 1965

Crystal field and magnetic structure of UO $_{2}$
journal, February 2011

Exploiting single-ion anisotropy in the design of f-element single-molecule magnets
journal, January 2011

Theory of the Variations in Paramagnetic Anisotropy Among Different Salts of the Iron Group
journal, July 1932

Crystal-field levels and magnetic susceptibility in ${PuO}_{2}$
journal, April 2002

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

Crystal–field parameters from ab initio calculations
journal, December 2009

Linear theory of magnetocrystalline anisotropy and magnetostriction in exchange-dominated 3 d -4 f intermetallics
journal, October 1992

On the optical properties of the Mn4+ ion in solids
journal, January 2013

Local structure determination of Mn2+ in CaCl2:Mn2+ by optical spectroscopy
journal, May 2005

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

Electronic Energy Levels of the Mn ⁴⁺ Ion in the Perovskite, CaZrO ₃
journal, January 2013

Crystal field of rare earth impurities in LaF3
journal, November 2014

Covalent bonding of Mn ²⁺ ions in octahedral and tetrahedral coordination
journal, October 1974

Calculation of crystal-field parameters in the R ${Ni}_{5}$ ( R =rare earth) system
journal, July 1994

Crystal field parameters with Wannier functions: Application to rare-earth aluminates
journal, May 2013

Magnetocrystalline anisotropy of 3 d -4 f intermetallics: Breakdown of the linear theory
journal, November 1994

Crystal field and magnetism of Pr ³⁺ and Nd ³⁺ ions in orthorhombic perovskites
journal, October 2013

Luminescence spectra of SrTiO3:Mn4+
journal, May 2000

Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations
journal, January 2011

Structural, optical and crystal field analyses of undoped and Mn2+-doped ZnS nanoparticles synthesized via reverse micelle route
journal, February 2014

Properties of Na2SiF6:Mn4+ and Na2GeF6:Mn4+ red phosphors synthesized by wet chemical etching
journal, January 2009

Electronic States of Mn2+-Activated Phosphors
journal, January 1971

Obtaining correct orbital ground states in $f$ -electron systems using a nonspherical self-interaction-corrected $LDA + U$ method
journal, September 2009

Crystal field, phonon coupling and emission shift of Mn2+ in ZnS:Mn nanoparticles
journal, January 2001

Crystal field and magnetism with Wannier functions: Orthorhombic rare-earth manganites
journal, May 2014

Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides
journal, February 2012

A remarkably tunable emission from red to yellow to green in Mn4+-activated CaAl12O19 phosphor via co-doping Bi3+
journal, May 2019