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We investigate half-metallicity in [001] stacked (CrAs)$_n$/(GaAs)$_n$ heterostructures with $n leq 3$ by means of a combined many-body and electronic structure calculation. Interface states in the presence of strong electronic correlations are discussed for the case $n=1$. For $n=2,3$ our results indicate that the minority spin half-metallic gap is suppressed by local correlations at finite temperatures, and continuously shrinks upon increasing the heterostructure period. Although around room temperature the magnetization of the heterostructure deviates by only $2%$ from the ideal integer value, finite temperature polarization at $E_F$ is reduced by at least $25%$. Below the Fermi level the minority spin highest valence states are found to localize more on the GaAs layers while lowest conduction states have a many-body origin. Our results, therefore, suggest that in these heterostructures holes and electrons remain separated among different layers.
The effects of local electronic interactions and finite temperatures upon the transmission across the Cu$_4$CoCu$_4$ metallic heterostructure are studied in a combined density functional and dynamical mean field theory. It is shown that, as the elect
At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to investigate the (LaT
Magnetocaloric effect in {[Fe(pyrazole)$_4$]$_2$[Nb(CN)$_8$]$cdot$4H$_2$O}$_n$ molecular magnet is reported. It crystallizes in tetragonal I4$_1$/a space group. The compound exhibits a phase transition to a long range magnetically ordered state at $T
The electronic structure of bulk fcc GaAs, fcc and tetragonal CrAs, and CrAs/GaAs supercells, computed within LMTO local spin-density functional theory, is used to extract the band alignment (band offset) for the [1,0,0] GaAs/CrAs interface in depend
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations of the op