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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. ...
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
(Elsevier Science Bv, 2011)
The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice ...
The lattice dynamical and thermo-elastic properties of Rh3X (X = Ti, V) compounds
(Elsevier Ltd., 2010)
Due to the attractive high-temperature physical properties, platinum metal-base alloys such as Rh-base alloys make them important materials for various technological applications. To understand deeply the structural, ...
First-principles study of structural, elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi, Sb)
(Taylor & Francis, 2010)
The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, ...
The first principles studies of the MgB7 compound: Hard material
(Elsevier Ltd., 2013)
The electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk ...
The first principles study on PtC compound
(Elsevier, 2008)
We have studied structural, thermodynamic, elastic, and electronic properties of platinum carbide (PtC) in zinc-blende and rock-salt structures by performing ab initio calculations within the LDA approximations. Particularly, ...
The stabilities, electronic structures and elastic properties of Rb-As systems
(IOP PUBLISHING LTD, 2012)
The structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are ...
Thermo-elastic and lattice dynamical properties of Pd3X (X = Ti, Zr, Hf) alloys: an ab initio study
(Springer, 2015)
Using the generalized-gradient approximation (GGA) based on density functional theory, we have reported the structural, mechanical, electronic, and lattice dynamical properties of the intermetallic compounds Pd3X (X = Ti, ...
