相关论文: Half-Metallic Ferrimagnetism in Mn_2VAl
We employ density-functional theory (DFT) in the generalized gradient approximation (GGA) and its extensions GGA+$U$ and GGA+Gutzwiller to calculate the magnetic exchange couplings between pairs of Mn ions substituting Cd in a CdTe crystal…
The electronic band structure of the (Ga,Mn)As system has been one of the most intriguing problems in solid state physics over the past two decades. Determination of the band structure evolution with increasing Mn concentration is a key…
Two-dimensional (2D) half-metallic materials are of great interest for their promising applications in spintronics. Although numerous of 2D half-metals have been proposed theoretically, rarely of them can be synthesized experimentally.…
We suggest a model of synthetic ferrimagnetic semiconductor structure based on GaAs-AlGaAs quantum well doped by two Mn delta-layers. The coupling between the delta-layers is mediated by extra holes, and can be switched between ferro- and…
We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
Magnetic properties of the planar structure consisting of a ferromagnetic metal and the diluted magnetic semiconductor are considered (by the example of the structure Fe/Ga(Mn)As, experimentally studied in [F. Maccherozzi, e.a., Phys. Rev.…
The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
We predict that a novel bias-voltage assisted magnetization reversal process will occur in Mn doped II-VI semiconductor quantum wells or heterojunctions with carrier induced ferromagnetism. The effect is due to strong exchange-coupling…
The electronic structures of Mn-doped zincblende GaAs and wurtzite GaN are calculated using both standard local-density functional theory (LSDA), and a novel pseudopotential self-interaction-corrected approach (pseudo-SIC), able to account…
(Ga,Mn)As is a paradigm diluted magnetic semiconductor which shows ferromagnetism induced by doped hole carriers. With a few controversial models emerged from numerous experimental and theoretical studies, the mechanism of the…
We use the ab initio local-density approximation (LDA) to study of exchange interactions and Tc of Ga1−xMnxAs grown in digitally doped structures. We analyze the crystallographic dependence of exchange interactions predicted by the…
The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X $=$ Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified…
We present a microscopic theory of the long-wavelength magnetic properties of the ferromagnetic diluted magnetic semiconductor (Ga,Mn)As. Details of the host semiconductor band structure, described by a six-band Kohn-Luttinger Hamiltonian,…
The mechanism for the ferromagnetic order of (Ga,Mn)As and (Ga,Mn)N is extensively studied over a vast range of Mn concentrations. We calculate the electronic structures of these materials using density functional theory in both the local…
The magnetotransport of two dimensional holes in a GaAs/AlGaAs heterostructure is studied experimentally and theoretically. Spin-orbit splitting of the heavy hole band is manifested at high carrier densities in two Shubnikov-de Haas…
The first principles momentum dependent local ansatz wavefunction method (MLA) has been extended to the ferromagnetic state by introducing spin-dependent variational parameters. The theory is applied to the ferromagnetic Fe, Co, and Ni. It…
Spin semimetals are amongst the most recently discovered new class of spintronic materials, which exhibit a band gap in one spin channel and semimetallic feature in the other, thus facilitating tunable spin transport. Here, we report…