Semiconductor effective charges from tight-binding theory

We calculate the transverse effective charges of zincblende compound semiconductors using Harrison's tight-binding model to describe the electronic structure. Our results, which are essentially exact within the model, are found to be in much better agreement with experiment than previous perturbation-theory estimates. Efforts to improve the results by using more sophisticated variants of the tight-binding model were actually less successful. The results underline the importance of including quantities that are sensitive to the electronic wavefunctions, such as the effective charges, in the fitting of tight-binding models.Comment: 4 pages, two-column style with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#jb_t

Electronic structure and magnetism of Mn doped GaN

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high Curie temperature compared to that of Mn doped GaAs systems. To understand the electronic and magnetic properties, we have studied Mn doped GaN system in detail by a first principles plane wave method. We show here the effect of varying Mn concentration on the electronic and magnetic properties. For dilute Mn concentration, $d$ states of Mn form an impurity band completely separated from the valence band states of the host GaN. This is in contrast to the Mn doped GaAs system where Mn $d$ states in the gap lie very close to the valence band edge and hybridizes strongly with the delocalized valence band states. To study the effects of electron correlation, LSDA+U calculations have been performed. Calculated exchange interaction in (Mn,Ga)N is short ranged in contrary to that in (Mn,Ga)As where the strength of the ferromagnetic coupling between Mn spins is not decreased substantially for large Mn-Mn separation. Also, the exchange interactions are anisotropic in different crystallographic directions due to the presence or absence of connectivity between Mn atoms through As bonds.Comment: 6 figures, submitted to Phys. Rev.