Electronic state calculation of PbTe thermoelectric material group using DV-X α method

Author

Lee, Dong Yoon ; Lee, Hee Woong ; Woo, Byung Cheol ; Kim, Ik Jun

Author_Institution

Electr. & Magnetic Devices Res. Group, Korea Electrotechnol. Res. Inst., Changwon, South Korea

fYear

2001

fDate

2001

Firstpage

157

Lastpage

160

Abstract

The electronic structure of PbTe type IV-VI semiconductors having halite structure was calculated by discrete variation Xα (DV-X α) molecular orbital method, assuming the Hartree-Fock-Slater approximation. A Pb₁₃M₁₄ (M=S, Se, Te) cluster model was used for calculation. The wave functions of all electrons in the cluster, bond overlap population between Pb and M atom by Mulliken´s population analysis, density of states and difference charge density were calculated. By comparing calculated parameters and properties, it can be qualitatively explained that the bond overlap population and net charge is related to some properties

Keywords

HF calculations; IV-VI semiconductors; Xalpha calculations; electronic density of states; electronic structure; lead compounds; thermoelectricity; wave functions; DV-Xα molecular orbital method; Hartree-Fock-Slater approximation; IV-VI semiconductors; Mulliken´s population analysis; PbS; PbSe; PbTe; bond overlap; charge density; cluster model; density of states; electronic structure; halite structure; thermoelectric material; wave functions; Atomic measurements; Bonding; Electron mobility; Energy states; Orbital calculations; Semiconductor materials; Tellurium; Thermal conductivity; Thermoelectricity; Wave functions;

fLanguage

English

Publisher

ieee

Conference_Titel

Thermoelectrics, 2001. Proceedings ICT 2001. XX International Conference on

Conference_Location

Beijing

ISSN

1094-2734

Print_ISBN

0-7803-7205-0

Type

conf

DOI

10.1109/ICT.2001.979846

Filename

979846