Full-potential linear-muffin-tin-orbital calculation of electron momentum densities of solids

Citation
As. Kheifets et al., Full-potential linear-muffin-tin-orbital calculation of electron momentum densities of solids, J PHYS-COND, 11(35), 1999, pp. 6779-6792
Citations number
37
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
11
Issue
35
Year of publication
1999
Pages
6779 - 6792
Database
ISI
SICI code
0953-8984(19990906)11:35<6779:FLCOEM>2.0.ZU;2-E
Abstract
We calculate electron momentum densities of various crystalline solids by e mploying the linear-muffin-tin-orbital (LMTO) method. We use three levels o f approximation to the LMTO: the simplest atomic sphere approximation (ASA) , the ASA with overlap correction, and the full-potential (FP) LMTO. Althou gh the band energies calculated using the ASA and the FP-LMTO are practical ly the same, there is a noticeable difference in the electron momentum dens ities which is not cured by making a simple overlap correction to the ASA-L MTO method.