Ab initioself-consistent calculation of silicon electronic structure by means of Wannier functions

1979 ◽  
Vol 19 (4) ◽  
pp. 2283-2290 ◽  
Author(s):  
C. Tejedor ◽  
J. A. Vergés
Keyword(s):  
Electronic Structure ◽  
Wannier Functions ◽  
Consistent Calculation

Mo(001) Surface: A Self-Consistent Calculation of the Electronic Structure

1978 ◽  
Vol 40 (24) ◽  
pp. 1593-1596 ◽  
Author(s):  
G. P. Kerker ◽  
K. M. Ho ◽  
Marvin L. Cohen
Keyword(s):  
Electronic Structure ◽  
Consistent Calculation ◽  
Self Consistent

Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

2009 ◽  
Vol 1166 ◽  
Author(s):  
Dmitri Volja ◽  
Marco Fornari ◽  
Boris Kozinsky ◽  
Nicola Marzari
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Valence Band ◽  
Power Factor ◽  
First Principles ◽  
First Principles Calculations ◽  
Wannier Functions ◽  
Effective Masses ◽  
Fundamental Cause ◽  
Parabolic Dispersion

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

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