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 electronic, mechanical, and vibrational properties of MgB7 are investigated by means of density functional theory as implemented in pseudo-potential plane wave approach. Using the calculated elastic constants, the bulk ...

First-principle calculations are performed to investigate the structural, elastic and electronic properties of K-As compounds (KAs in NaP, LiAs and AuCu-type structures, KAs2 in MgCu2-type structure, K3As in Na3As, Cu3P ...

First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized ...

First principles calculations are performed to investigate the structural stability, elastic, lattice dynamical and thermal properties of osmium carbides with various crystal structures. Our calculation indicates that the ...

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 ...

We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations ...