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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 ...
Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2
(Elsevier, 2010)
The structural and lattice dynamical calculations are performed on ZrB2, NbB2, and MoB2 compounds using the first-principles of total energy calculations. Generalized gradient approximations (GGA) are used to model ...
Lattice dynamical properties of ScB2, TiB2, and VB2 compounds
(PERGAMON-ELSEVIER SCIENCE, 2009)
We have investigated the structural and lattice dynamical properties of XB2(X = Sc, V, Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond ...
Vibrational properties of Re2N and Re3N compounds
(Pergamon-Elsevier Science Ltd., 2011)
Using first-principles calculations, we have studied the structural, lattice dynamical and thermodynamical properties of the recently synthesized Re2N and Re3N compounds. The generalized gradient approximation is used to ...
Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
(Elsevier, 2021)
The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily ...
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
(Elsevier Science Bv, 2013)
In the framework of density functional theory, the structural, lattice dynamical and thermodynamical properties of the C15-type of Al2Ca and Al2Mg compounds are investigated. The calculated lattice constants are in good ...
First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al 2X (X=Sc, Y) under Pressure
(2012)
To understand deeply the structural, elastic and thermodynamic characteristics of Al 2X (X = Sc, Y) compounds in C15 type (space number 227) Cu 2Mg structure, we have performed ab-initio density functional theory within ...
A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)
(Elsevier, 2009)
Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) ...
The structural, elastic and thermodynamic properties of intermetallic compound CeGa2
(Sciendo, 2012)
The structural, elastic and thermodynamic characteristics of CeGa2 compound in the AlB2 (space group: P6/mmm) and the omega trigonal (space group: P-3m1) type structures are investigated using the methods of density ...
Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
(Elsevier, 2010)
First principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ...
