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The first-principles stability study of PdC and CdC Compounds
(World Scientific, 2013)
We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ...
Systematic study on the anisotropic elastic properties of tetragonal XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds
(Elsevier Science Bv, 2015)
The anisotropic elastic properties of XYSb (X = Ti, Zr, Hf; Y = Si, Ge) compounds have been investigated by using first-principles calculations based on density functional theory. The calculated lattice parameters are in ...
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 electronic and thermoelectric properties of a d(2)/d(0) type tetragonal half-Heusler compound, HfSiSb: A FP-LAPW method
(IOP Publishing Ltd, 2017)
We present an implementation of the full-potential linearized augmented plane-wave method for carrying out ab initio calculations of the electronic and thermoelectric properties of d(2)/d(0) type HfSiSb based on the ...
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 ...
Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation
(IOP Publishing Ltd, 2016)
The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. ...
