A fusion of the LAPW and the LMTO methods: the augmented plane wave plus muffin-tin orbital PMT method - Condensed Matter > Materials ScienceReportar como inadecuado




A fusion of the LAPW and the LMTO methods: the augmented plane wave plus muffin-tin orbital PMT method - Condensed Matter > Materials Science - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

Abstract: We present a new full-potential method to solve the one-body problem, forexample, in the local density approximation. The method uses the augmentedplane waves APWs and the generalized muffin-tin orbitals MTOs together asbasis sets to represent the eigenfunctions. Since the MTOs can efficientlydescribe localized orbitals, e.g, transition metal 3$d$ orbitals, the totalenergy convergence with basis size is drastically improved in comparison withthe linearized APW method. Required parameters to specify MTOs are given byatomic calculations in advance. Thus the robustness, reliability, easy-of-use,and efficiency at this method can be superior to the linearized APW and MTOmethods. We show how it works in typical examples, Cu, Fe, Li, SrTiO$ 3$, andGaAs.



Autor: Takao Kotani, Mark van Schilfgaarde

Fuente: https://arxiv.org/



DESCARGAR PDF




Documentos relacionados