Semiempirical calculation of the energy characteristics and electronic structure of a spherand and its complexes with metals

1985 ◽  
Vol 20 (6) ◽  
pp. 679-681
Author(s):  
E. D. Lavrinenko-Ometsinskaya ◽  
V. B. Volkov
Keyword(s):  
Electronic Structure ◽  
Semiempirical Calculation ◽  
Energy Characteristics

Electronic Structure of CsBi4Te6

2000 ◽  
Vol 626 ◽  
Author(s):  
P. Larson ◽  
S.D. Mahanti ◽  
D-Y Chung ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Material ◽  
High Performance ◽  
Figure Of Merit ◽  
Density Functional ◽  
Energy Bands ◽  
Functional Theory ◽  
Energy Characteristics ◽  
Large Anisotropy ◽  
Structure Calculations

ABSTRACTRecently, CsBi4Te6 has been reported as a high-performance thermoelectric material for low temperature applications with a higher thermoelectric figure of merit (ZT ∼ 0.8 at 225 Kelvin) than conventional Bi2-xSbzTe3-ySey alloys at the same temperature. First-principle electronic structure calculations within density functional theory performed on this material give an indirect narrow-gap semiconductor. Dispersions of energy bands along different directions in k-space display large anisotropy and multiple conduction band minima close in energy, characteristics of a good thermoelectric material.

Sign in / Sign up

Export Citation Format

Share Document