Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the selfconsistent field part of the calculations, the Hartree-Fock program Crystal has been used. Correlation contributions are evaluated using the coupledcluster approach with single and double excitations. This is done by means of increments derived for lo...

– The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, β-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration belonging to shuffle set planes is favored, in agreement with low temperature experiments. Only for diamond, a glide configuration has the lowest defect energy, ...

We show that the piezoelectric effect that describes the emergence of an electric field in response to a crystal deformation in III-V semiconductors such as GaAs and InAs has strong contributions from second-order effects that have been neglected so far. We calculate the second-order piezoelectric tensors using density-functional theory and obtain the piezoelectric field for [111]-oriented In(x...

The AlN/SiC band discontinuities in zinc-blende ~110!, ~111!, and wurtzite ~0001! heterostructures were examined using the ab initio pseudopotential approach. At the nonpolar AlN/SiC~110! junction, we find a valence-band offset of 1.7 eV. At the polar heterojunctions the band alignment depends on the interface composition, and valence-band offsets as high as 2.5 eV are obtained for neutral inte...

Diamond and zinc-blende photonic crystals are studied both in the purely dielectric case and in the presence of small inclusions of a low absorbing metal. It is shown that small metal inclusions can have a dramatic effect on the photonic band structure. Several complete photonic band gaps (CPBG’s) can open in the spectrum, between the 2nd-3rd, 5th-6th, and 8th-9th bands. Unlike in the purely di...

Ferromagnetism in manganese compound semiconductors not only opens prospects for tailoring magnetic and spin-related phenomena in semiconductors with a precision specific to III-V compounds but also addresses a question about the origin of the magnetic interactions that lead to a Curie temperature (T(C)) as high as 110 K for a manganese concentration of just 5%. Zener's model of ferromagnetism,...