Third-generation muffin-tin orbitals

被引：62

作者：

Andersen, OK

Saha-Dasgupta, T

Ezhov, S

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] SN Bose Natl Ctr Basic Sci, Kolkata 700098, W Bengal, India

来源：

BULLETIN OF MATERIALS SCIENCE | 2003年 / 26卷 / 01期

关键词：

band structure; density functional; LMTO; Wannier functions;

D O I：

10.1007/BF02712783

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By the example Of sp(3)-bonded semiconductors, we illustrate what 3rd-generation muffin-tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: sp(3)d(10), sp(3), and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.

引用

页码：19 / 26

页数：8

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