On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates
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.
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- Technical Report
- Research Org:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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- Country of Publication:
- United States
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
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