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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 ...
The structural, thermodynamical and elastic properties of TiO
(IOP Publishing, 2009)
In this paper, we have studied the structural, elastic, electronic and thermodynamical properties of TiO by performing ab initio calculations within the local density approximation (LDA). In particular, the lattice constant, ...
Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
(IOP Publishing, 2012)
Structural and lattice dynamical properties of ReB2, RuB2, and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show ...
The structural, thermodynamical, elastic, and vibrational properties of LaBi
(IOP Publishing, 2008)
In this study, we have studied the structural, elastic, electronic, thermodynamical, and vibrational properties of LaBi by performing ab initio calculations within the local-density approximation (LDA). In particular, the ...
Ab initio study on hypothetical silver nitride
(Institute of Physics Publishing, 2008)
We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...
Physical properties of ternary thallium chalcogenes Tl2MQ3 (M = Zr, Hf; Q = S, Se, Te) via ab-initio calculations
(IOP Publishing, 2019)
We have reported a first principles study of structural, mechanical, electronic, and thermoelectric properties of the monoclinic ternary thallium chalcogenes T1(2)MQ(3) (M = Zr, Hf; Q = S, Se, Te). The electronic band ...