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Optical and electronic properties of orthorhombic and trigonal AXO(3) (A=Cd, Zn; X=Sn, Ge): First principle calculation
(TAYLOR & FRANCIS, 2016)
Electronic structure and optical properties of the CdXO3 and ZnXO3 (XGe, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would ...
Optical and magnetic properties of some XMnSb and Co(2)YZ Compounds: ab initio calculations
(WILEY-V C H VERLAG GMBH, 2017)
In present work, our research is mainly focused on the electronic structures, optical, and magnetic properties of XMnSb (X = Ni, Cu, Pd), Co(2)YZ (Y = Ti; Z = Si, Ge, Sn), and Co(2)YZ (Y = Mn; Z = Al, Ga, Si) Heusler ...
Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
(Elsevier, 2012)
The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the norm-conserving pseudopotentials within the generalized gradient approximation (GGA) ...
Exploring mechanical, electronic, vibrational, and thermoelectric properties of CaGa2P2, CaGa2As2, and SrGa2As2
(Elsevier, 2019)
First principles calculations are performed to systematically investigate the electronic, elastic, vibrational, and
thermoelectric properties of the hexagonal, rhombohedral and monoclinic structures of CaGa2P2, CaGa2As2, ...
Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds
(Elsevier, 2011)
We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and LuB12 compounds by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient ...
Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys
(Springer, 2011)
The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic ...
The first principles studies of the MgB7 compound: Hard material
(Elsevier Ltd., 2013)
The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk ...
The effects of concentration on the electronic and optical properties in CdxZn1-xS ternary alloys
(Wiley-Blackwell, 2010)
The structural, electronic and optical properties of CdxZn1-xS alloys have been studied using the first-principles plane-wave pseudopotential (PP) method within the local-density approximations (LDAs). The effects of ...
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
(Elsevier Science Bv, 2013)
In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good ...
First principles study on the structural, electronic, and elastic properties of Na-As systems
(Elsevier, 2011)
We have performed the first principles calculation by using the plane-wave pseudopotential approach with the generalized gradient approximation for investigating the structural, electronic, and elastic properties Na-As ...
