Browsing School of Materials Engineering (Articles) by Subject "Electronic band structure"
Now showing items 1-6 of 6
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Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
(Elsevier, 2013-04)Using FP-LAPW Method we have performed calculations of the band structure of the ZrGa₂ and ZrGa₃ crystals. The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. ... -
Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds
(Elsevier B.V., 2012-01)The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants ε2average(ω). We have established that application of ... -
Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
(Royal Society of Chemistry, 2014-01)The state-of-the-art all-electron full potential linear augmented plane wave based on density functional theory was applied for calculating the structural, electronic band structure, effective mass, density of state, and ... -
First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloys
(Elsevier B.V., 2011-08-11)Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1-xMn xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal ... -
Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals
(Elsevier B.V., 2013-10)The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. We have employed different approximations for the exchange correlation potentials, namely: LDA, GGA and ... -
Structural and electronic properties of GaN x As 1-x alloys
(Springer-Verlag., 2012-03)The structural and electronic properties of cubic GaN x As 1-x with N-concentration varying between 0.0 and 1.0 with step of 0.25 were investigated using the full potential-linearized augmented plane wave (FP-LAPW) method. ...