Title :
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
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;
Conference_Titel :
Thermoelectrics, 2001. Proceedings ICT 2001. XX International Conference on
Conference_Location :
Beijing
Print_ISBN :
0-7803-7205-0
DOI :
10.1109/ICT.2001.979846
