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Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
(IOP PUBLISHING LTD, 2012)
The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of ...
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 ...
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 ...
First - Principles studies of CaX (X = In, Tl) intermetalic compounds
(2011)
Ab initio calculations based on the density functional theory within generalized-gradient (GGA) apraximation have been performed to carry out the structural, electronic, elastic, and thermodynamic properties of CaX (X=In, ...
A first-principles studies on TIX (X=P, As)
(Versita, 2008)
We present an ab initio study of the structural, electronic and thermodynamic properties of TIX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...
First-principles calculations of the mechanic and vibration properties of AgRE (RE = Ho, Er, Tm) intermetallic compounds under pressure
(IOP Publishing LTD, 2015)
First-principles calculations are used to investigate the structural, elastic and vibration properties of the binary intermetallic compounds AgRE (RE = Ho, Er, Tm) with a B2 (CsCl) structure using density functional theory. ...
First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga
(IOP Publishing, 2012)
The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame ...
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), ...
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 ...
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. ...
