Ab-initio study of the electronic and elastic properties of beryllium chalcogenides BeX (X = S, Se and Te)

作者：Munjal N^*; Sharma V; Sharma G; Vyas V; Sharma B K; Lowther J E

来源：Physica Scripta, 2011, 84(3): 035704.

DOI：10.1088/0031-8949/84/03/035704

Ab-initio methods have been employed to investigate the electronic and elastic properties of beryllium chalcogenides (namely BeS, BeSe and BeTe). The electron momentum density, autocorrelation function and energy band gap have been computed using the linear combination of atomic orbitals method. Using the full potential linearized augmented plane-wave and projector-augmented wave methods, the energy bands and density of states (DOS) along with elastic properties are also calculated. The electronic band structure, total and partial DOS and elastic moduli obtained from the present calculations are found to be in good agreement with available earlier data. The calculated valence band width, equal valence electron density curve and bulk modulus confirm the trend of ionicity BeS > BeSe > BeTe.

• 出版日期2011-9