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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 ...
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 ...
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 ...
