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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 ...
Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2
(Carl Hanser Verlag, 2013)
The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P6(3)/mmc) are investigated using density functional theory. The results ...
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) ...
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)), ...
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 ...
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 ...
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 ...
A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)
(Taylor& Francis LTD, 2009)
We have studied structural, elastic, thermodynamic (Debye temperature and melting temperature), and lattice dynamical (phonon dispersion curves, heat capacity, and entropy) properties of CaX via ab initio calculations ...
First-Principles Calculations on Structure, Elastic and Thermodynamic Properties of Al2X (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 ...
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 ...
