Population analysis of plane-wave electronic structure calculations of bulk materials

1996 ◽  
Vol 54 (23) ◽  
pp. 16317-16320 ◽  
Author(s):  
M. D. Segall ◽  
R. Shah ◽  
C. J. Pickard ◽  
M. C. Payne
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Population Analysis ◽  
Electronic Structure Calculations ◽  
Bulk Materials ◽  
Structure Calculations

Population analysis in plane wave electronic structure calculations

1996 ◽  
Vol 89 (2) ◽  
pp. 571-577 ◽  
Author(s):  
M. D. SEGALL ◽  
C. J. PICKARD ◽  
R. SHAH ◽  
M. C. PAYNE
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Population Analysis ◽  
Electronic Structure Calculations ◽  
Structure Calculations

ELECTRONIC STRUCTURE CALCULATIONS FOR MoSe2 USING EXTENDED HUCKEL TIGHT-BINDING METHOD

2004 ◽  
Vol 18 (01) ◽  
pp. 35-44 ◽  
Author(s):  
DONALD H. GALVAN
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Population Analysis ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Total Density ◽  
Mulliken Population Analysis ◽  
Energy Bands ◽  
Mulliken Population ◽  
Structure Calculations

To gain insight into the electronic properties of MoSe 2 (molybdenum selenide, also known as drysdallite), electronic structure calculations, total and projected density of states, crystal orbital overlap population and Mulliken population analysis were performed. The calculated energy bands depict a semiconductor behavior with a direct gap (at K) of 0.91 eV and an indirect gap (from Γ to K) of 3.6 eV, respectively. Total and projected density of states provided information about the contribution from each orbital of each atom to the total density of states. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken population analysis corroborates the electron filling of the Mo dz2 orbitals in agreement with another experimental and theoretical results.

scholarly journals ELECTRONIC STRUCTURE CALCULATIONS FOR PrFe4P12 FILLED SKUTTERUDITE USING EXTENDED HUCKEL TIGHT-BINDING METHOD

2003 ◽  
Vol 17 (26) ◽  
pp. 4749-4762 ◽  
Author(s):  
DONALD H. GALVAN
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Population Analysis ◽  
Electronic Structure Calculations ◽  
Total Density ◽  
Mulliken Population Analysis ◽  
Mulliken Population ◽  
Metallic Behavior ◽  
Filled Skutterudite ◽  
Structure Calculations

To gain insight into the electronic properties of PrFe4P12 filled skutterudite, band electronic structure calculations, total and projected density of states, crystal orbital overlap population and Mulliken population analysis were performed. The energy bands yield a semi-metallic behavior with a direct gap (at Γ) of 0.02 eV. Total and Projected Density of States provided information of the contribution from each orbital of each atom to the total Density of States. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken Population Analysis suggests ionic behavior for this filled skutterudite.

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