ELECTRONIC STRUCTURE AND CHEMICAL BONDING IN LAVES PHASES Al2Ca, Be2Ag AND Be2Ti
نویسندگان
چکیده
The results of ab-initio calculations of electronic structure of Laves-phase compounds Al2Ca, Be2Ag and Be2Ti are presented. Calculations were carried out in the framework of Density Functional Theory (DFT) and the Full Potential Linearized Augmented Plane Waves + local orbital formalism (FP APW+lo). Total, local and partial densities of electronic states (DOS) were obtained and analysed. These data together with differential electronic density (DED) distribution allow understanding the links of chemical bonding with structural stability of studied compounds.
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