@article{4a6bb633c1b24dfc8c6df94019049926,
title = "Self-consistent LMTO approach to the electronic structure of semi-conductors: GaAs",
abstract = "The self-consistent Lineat Muffin Tin Orbital (LMTO) energy band method is applied to the case of the open structures (zinc blende) usual for many semi-conductors using GaAs as an example. Empty spheres are inserted into the most open parts of the structure and each sphere is assigned a spherically symmetric potential. The resulting band structure, density-of-state functions and XPS spectra (including matrix elements) are presented. Good agreement with more elaborate ab initio band results as well as with experiment is found. We conclude that the self-consistent LMTO approach using empty spheres provides a very efficient scheme for studying open structures.",
author = "T. Jarlborg and Freeman, {A. J.}",
note = "Funding Information: The Linear Muffin Tin Orbital (LMTO) method of Andersen \[1\]has been shown to be a very efficient scheme for determining the electronic band structure of closely packed structures \[2\]- The method uses overlapping spherically symmetric potentials, which works well in closely packed structures where the interstitial volume is small compared to the muffm tin volumes. The method generally includes corrections for the differences between non-overlapping and overlapping spheres and neglects the energy dependence of the wavefunctions outside the spheres. In other words, the LMTO uses the fact that the multiple scattering is much more important to the band structure than is the exact energy dependence of each scattered wave. Thus the scatteringenters as an energy-independent structure matrix to the band problem, while the * This research was supported in part by the NSF (grant nos. DMR 77-23776 and DMR 77-22646), the NSF-MRL pro- gram through the Materials Research Center of Northwest-em University (grant DMR 76-80847) and the DOE.",
year = "1979",
month = nov,
day = "26",
doi = "10.1016/0375-9601(79)90817-X",
language = "English (US)",
volume = "74",
pages = "349--353",
journal = "Physics Letters A",
issn = "0375-9601",
publisher = "Elsevier",
number = "5",
}