Structural and electronic properties of zinc blende BeTe and ist (110) surface

Structural and electronic properties of zinc blende BeTe and its (110) surface were investigated using ab initio pseudopotential method based on density-functional theory and the local-density approximation (LDA). The calculated electronic structure of bulk BeTe shows very good agreement with experimental results for the top valence bands along the Γ-X direction. In addition to bulk properties, we have presented structural and electronic properties of BeTe(110) surface. In our calculations, the tilt angle of the top surface layer is found to be 28.8° which is similar to values for other II-VI(110) surfaces. Finally, the electronic structure for BeTe(110) surface has been presented and discussed. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)