Experimental measurements of the second order susceptibilities for the second harmonic generation are reported for YAl3(BO3)4 (YAB) single crystals for the two principal tensor components xyz and yyy. First principle's calculation of the linear and nonlinear optical susceptibilities for Yttrium Aluminum Borate YAl3(BO3)4 (YAB) crystal have been carried out within a framework of the full-potenti...

Self-consistent ab initio calculations are performed on the structural, electronic and optical properties of wurtzite ZnO. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is applied to solve the Kohn-Sham equations. Results are obtained by using the PBE-GGA and mBJLDA exchange correlation potentials. The energy and charge convergence have been examined to study the ground st...

The electronic structures of CuTe2 and Cu7Te4 were determined from first principles. The band structures, densities of states and projected contributions of atomic states were calculated with DFT ASWand FP-LAPW codes. Both compounds stabilize by establishing metallic instead of ionic systems. This behaviour is explained in terms of partly occupied valence bands that result from a range of Cu–Te...

A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 −C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extrac...

We have performed an ab initio study of BaF2 by employing different program packages. Ground-state and lattice-dynamical properties are obtained from ab initio density-functional theory within local-density approximation LDA and generalized-gradient approximation GGA employing pseudopotentials and plane-wave basis sets, the electronic properties also from full-potential LAPW+LMTO methods. The r...

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa2Cu3O7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to first-row elements, transition metals, and rare-earth materials by carefully generating norm-conserving pseudopotentials with excellent transferability and employi...