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First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2
(Taylor& Francis, 2017)
A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The ...
Calculation of the stability and mechanical and phonon properties of NbRuB, TaRuB, and NbOsB compounds
(Taylor & Francis Ltd., 2019)
The structural, mechanical, and phonon properties of NbRuB, TaRuB, and NbOsB compounds with orthorhombic space groups Pmma (No. 51) and Pbam (No. 55) are investigated by using first-principles calculations. The elastic ...
The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)
(World Scientific Publishing Co Pte Ltd, 2018)
In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are ...
Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations
(Springer, 2014)
The structural, mechanical, electronic, and optical properties of orthorhombic Bi2S3 and Bi2Se3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal ...
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 ...
Electronic and mechanical properties of the PdN: A first-principles study
(Wiley-V C H Verlag Gmbh, 2010)
The structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the ...
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) ...
The elastic, electronic, and optical properties of PtSi and PtGe compounds
(Taylor & Francis Ltd, 2011)
The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe were investigated using norm-conserving pseudopotentials within the local density approximation in the frame of density functional ...
First-principles study on the MAX phases Tin+1GaNn (n=1,2, and 3)
(Springer, 2016)
We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order ...
Pressure depended elastic, vibration and optical properties of NbIrSn from first principles calculations
(Maney Publishing, 2013)
We have reported first principles calculations based on the density functional theory within the local density approximation to explain the structural, electronic, elastic, vibration (phonon dispersion curves and one-phonon ...
