On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates

Aberg, Daniel; Sadigh, Babak; Benedict, Lorin X.

doi:10.2172/1239183

Title: On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates

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Abstract

We discuss two di erent schemes for decomposing the magnetocrystalline anisotropy energy into atomic site-speci c contributions, and show that one of these, which uses projected single-particle states, is inherently ill-de ned in practical applications. We therefore argue that the other decomposition scheme, involving ground state matrix elements of the spin-orbit operator, is preferable for the numerical prediction of one-site contributions to the anisotropy.

Authors:

Aberg, Daniel ^[1]; Sadigh, Babak ^[1]; Benedict, Lorin X. ^[1]

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

Publication Date:: Mon Oct 26 00:00:00 EDT 2015

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1239183

Report Number(s):: LLNL-TR-678619

DOE Contract Number:: AC52-07NA27344

Resource Type:: Technical Report

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Aberg, Daniel, Sadigh, Babak, and Benedict, Lorin X. On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates.  United States: N. p., 2015. 
        Web.  doi:10.2172/1239183.

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                    Aberg, Daniel, Sadigh, Babak, & Benedict, Lorin X. On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates.  United States.  https://doi.org/10.2172/1239183

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                    Aberg, Daniel, Sadigh, Babak, and Benedict, Lorin X. 2015.  
        "On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates".  United States.  https://doi.org/10.2172/1239183.  https://www.osti.gov/servlets/purl/1239183.

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@article{osti_1239183,

  title        = {On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates},

  author       = {Aberg, Daniel and Sadigh, Babak and Benedict, Lorin X.},

  abstractNote = {We discuss two di erent schemes for decomposing the magnetocrystalline anisotropy energy into atomic site-speci c contributions, and show that one of these, which uses projected single-particle states, is inherently ill-de ned in practical applications. We therefore argue that the other decomposition scheme, involving ground state matrix elements of the spin-orbit operator, is preferable for the numerical prediction of one-site contributions to the anisotropy.},

  doi          = {10.2172/1239183},

  url          = {https://www.osti.gov/biblio/1239183},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Oct 26 00:00:00 EDT 2015},

  month        = {Mon Oct 26 00:00:00 EDT 2015}

}

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https://doi.org/10.2172/1239183

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