On the Site-Decomposition of Magnetocrystalline Anisotropy Energy Using Ome-Electron Eigenstates
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
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.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1239183
- Report Number(s):
- LLNL-TR-678619
- Country of Publication:
- United States
- Language:
- English
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