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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 ...
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 ...
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 ...
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)), ...
Structural, elastic, thermodynamic and lattice dynamic properties of PrX (X = Sb, Bi)
(Carl Hanser Verlag, 2013)
First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB (B3), WC(Bh) and CuAu(L1(0)) structures have been performed using density functional theory within the generalized gradient ...
A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of PrX (X=P, As)
(Elsevier, 2012)
The structural, phase transition, elastic, lattice dynamic and thermodynamic properties of rare-earth compounds PrP and PrAs with NaCl (B1), CsCl (B2), ZB (B3), WC (B-h) and CuAu (L1(0)) structures are investigated using ...
The structural, electronic, elastic, vibration and thermodynamic properties of GdMg
(Elsevier, 2013)
We have investigated the structural, elastic, electronic, vibration and thermodynamic properties of GdMg alloy using the methods of density functional theory within the generalized gradient approximation (GGA) for the ...
Thermal properties of the XB2 (X = Ag, Au) compounds: A first-principles study
(World Scientific Publishing Co Pte, 2013)
The thermodynamic properties of AgB2 and AuB2 compounds in AlB2 and OsB2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) ...
