Search
Now showing items 1-7 of 7
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 ...
Density functional study of the mechanical and phonon properties of Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds
(Elsevıer Scı Ltd, 2014)
By means of first principles calculations, we have studied the structural, elastic, and phonon properties of the Al12X (X = Mo, Tc, Ru, W, Re, and Os) compounds in cubic structure. The elastic constants of these compounds ...
First-principles study of structural, elastic, electronic and vibrational properties of BiCoO3
(Elsevier, 2014)
We used density functional theory (DFT) to study the structural, elastic, electronic, and lattice dynamical properties of tetragonal BiCoO3 applying the "norm-conserving" pseudopotentials within the local spin density ...
First principles prediction of structural stability, elastic, lattice dynamical and thermal properties of osmium carbides
(Maney Publishing, 2014)
First principles calculations are performed to investigate the structural stability, elastic, lattice dynamical and thermal properties of osmium carbides with various crystal structures. Our calculation indicates that the ...
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 ...
Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) laves phases
(Taylor & Francis, 2014)
We have investigated the structural, mechanical and lattice dynamical properties of ZrW2 and HfW2 compounds in cubic C15 (space group Fd-3m), hexagonal C14 (space group P6(3)/mmc) and C36 (space group P6(3)/mmc) phases ...
