Browsing by Subject "Density functional theory"
Now showing items 1-10 of 10
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Ab-initio calculation of the ground state of a truncated single-walled carbon nanotube
(American-Eurasian Network for Scientific Information (AENSI), 2012-05)An ab-initio calculation of the ground state of a truncated single-walled carbon nanotube was performed. For this calculation, we adopted Density Functional Theory approach which significantly reduced computational ... -
Ab-initio calculations of Co-based diluted magnetic semiconductors Cd1-x Cox X (X=S, Se, Te)
(Elsevier B. V., 2010-10)Ab-initio calculations are performed to investigate the structural, electronic and magnetic properties of spin-polarized diluted magnetic semiconductors composed of II-VI compounds Cd1-x Cox X (X=S, Se, Te) at x=0.25. ... -
Benefits of molybdenum substitution in Na3V2(PO4)3 cathode material for sodium ion batteries: A first principles study
(Universiti Malaysia Perlis (UniMAP), 2020-12)The first principles study on the structural and electronic properties of Na3V2(PO4)3 (NVP) was performed using first principles calculation. Results on lattice constant, Mulliken analysis and density of state are discussed ... -
Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
(Elsevier B.V., 2013-04-05)A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron ... -
The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study
(WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim., 2012-01)The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X=La, Ce, Eu, and Y=S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the ... -
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 ... -
First-principles study on electronic properties, phase stability and strain properties of cubic (Pm3m) and tetragonal (P4mm) ATiO3 (A=Pb, Sn)
(Universiti Malaysia Perlis (UniMAP), 2020-12)The electronic, phase stability and epitaxial strain properties of cubic and tetragonal structure of PbTiO3 and SnTiO3 were investigated using density functional theory (DFT) with space group (Pm3m) for cubic and (P4mm) ... -
First-principles study on the doping effects of La on the structural, electronic and optical properties of MgO
(Universiti Malaysia Perlis (UniMAP), 2020-12)The structural, electronic and optical properties of pure MgO and La-doped MgO were investigated by first-principles study based on density functional theory (DFT). The good agreement of the calculated lattice parameters ... -
MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
(Elsevier Ltd., 2013-09)We have performed a comprehensive theoretical investigation of the electronic band structure, density of states, electronic charge density and optical properties of the novel hydrogen storage material MgH2 and LiH compounds. ... -
The structural, electronic and mechanical properties of 𝜶�� and 𝜷�� phases in titanium using density functional theory
(Universiti Malaysia Perlis (UniMAP), 2020-12)In this paper, the structural, electronic and mechanical properties of 𝛼 and 𝛽 phases in titanium (Ti) with the space group of P63/mmc and Im3m were computed by using first-principles calculations through density functional ...