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Ab initio study on hypothetical silver nitride
(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 ...
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 first-principles stability study of PdC and CdC Compounds
(World Scientific, 2013)
We have studied structural, mechanical and dynamical properties of PdC and CdC compounds to predict the most stable structure. We have focused on seven binary structure types as rock salt (RS), caesium chloride (CsCl), ...
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) ...
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 ...
