Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)

For the above listed specific applications of hydrides fast kinetics of hydrogenation/dehydrogenation processes, low temperature at which the hydrogenation/dehydrogenation occurs,

Using first-principals density functional calculations, we have studied the structural, electronic, elastic and chemical bonding properties of the complex hydrides Ba 2 OsH 6

By including UIX-3NF we have managed to reproduce the experimental zero- energy cross sections (see Table 1), which are overestimated by realistic NN interaction without 3NF..

Among several deviations from ab initio calculations of the lattice dynamics both for a monolayer [ 10 , 11 ] and for bulk h-BN [ 12 , 13 ], the EELS data show a degeneracy at the

In this paper we discuss the Zinc blende, CdX (X = S, Se and Te) compounds with the full- potential linear-augmented plane wave (FP-LAPW) method within the framework of the

Exchange interaction energy between two surface impurities as a function of distance along the x-axis on the surface of Cu(110), Ag(110), Au(110). Second, on figure 4 we plotted

Cell parameters, phonon dispersion curve, phonon density of state are discussed and compared with previous experimental or numerical results.. To our knowledge, this is the first

Abstract - An application of the molecular dynamics simulated annealing method for performing total energy calculations is made to the study of the micro- scopic structure of