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First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds
(Elsevier, 2012)
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 compounds using the density functional theory within the local density approximation. ...
A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study
(Taylor & Francis Ltd, 2017)
The newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this ...
Elastıc, electronıc and thermodynamıc propertıes of rh3x ( x = zr, nb and ta) ıntermetallıc compounds
(World Scientific Publ Co Pte Ltd, 2014)
Structural, electronic, elastic and thermodynamic properties of Rh3X ( X = Zr, Nb, Ta) intermetallic compounds are investigated in the framework of density functional theory (DFT). The exchange-correlation (XC) potential ...
Investigation of structural, electronic and anisotropic elastic properties of Ru-doped WB2 compound by increased valence electron concentration
(Elsevier, 2017)
First principles density functional theory (DFT) calculations have been used to investigate the structural, anisotropic elastic and electronic properties of ruthenium doped tungsten-diboride ternary compounds (W1-XRUxB2) ...
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 ...
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 structural, electronic and optical properties of CdxZn1-xSe ternary alloys
(Elsevier, 2011)
The structural, electronic, and optical properties of CdxZn1-xSe alloys are investigated using the first-principles plane-wave pseudopotential method within the LDA approximations. In particular, the lattice constant, bulk ...
First principles LDA+U and GGA+U study of HfO2: Dependence on the effective U parameter
(Gazi Üniversitesi, 2014)
We have performed first-principles calculations of the structural, electronic, mechanical, and vibrational properties of HfO2 based on the density functional theory with Local Density Approximation (LDA), Generalized ...
Thermo-elastic and lattice dynamical properties of Rh3Hf compound
(Elsevier, 2010)
The lattice dynamical calculations have been performed on the L1(2)-type (space number 221) of intermetallic compound Rh3Hf using the ab initio density-functional theory within the local density approximation (LDA) and the ...
