Abstract: The capability of exploiting the electronic charge and
spin properties simultaneously in a single material has made diluted
magnetic semiconductors (DMS) remarkable in the field of
spintronics. We report the designing of DMS based on zinc-blend
ZnO doped with Cr impurity. The full potential linearized augmented
plane wave plus local orbital FP-L(APW+lo) method in density
functional theory (DFT) has been adapted to carry out these
investigations. For treatment of exchange and correlation energy,
generalized gradient approximations have been used. Introducing Cr
atoms in the matrix of ZnO has induced strong magnetic moment
with ferromagnetic ordering at stable ground state. Cr:ZnO was found
to favor the short range magnetic interaction that
reflect tendency of Cr clustering. The electronic structure of ZnO is
strongly influenced in the presence of Cr impurity atoms where
impurity bands appear in the band gap.
Abstract: In this paper, we show that C*-tensor product of an arbitrary C*-algebra A, (not unital necessary) and C*-algebra B without ground state, have no approximately inner strongly continuous one-parameter group of *-automorphisms.
Abstract: We report the electronic structure and optical
properties of NdF3 compound. Our calculations are based on density
functional theory (DFT) using the full potential linearized augmented
plane wave (FPLAPW) method with the inclusion of spin orbit
coupling. We employed the local spin density approximation (LSDA)
and Coulomb-corrected local spin density approximation, known for
treating the highly correlated 4f electrons properly, is able to
reproduce the correct insulating ground state. We find that the
standard LSDA approach is incapable of correctly describing the
electronic properties of such materials since it positions the f-bands
incorrectly resulting in an incorrect metallic ground state. On the
other hand, LSDA + U approximation, known for treating the highly
correlated 4f electrons properly, is able to reproduce the correct
insulating ground state. Interestingly, however, we do not find any
significant differences in the optical properties calculated using
LSDA, and LSDA + U suggesting that the 4f electrons do not play a
decisive role in the optical properties of these compounds. The
reflectivity for NdF3 compound stays low till 7 eV which is
consistent with their large energy gaps. The calculated energy gaps
are in good agreement with experiments. Our calculated reflectivity
compares well with the experimental data and the results are analyzed
in the light of band to band transitions.