Related papers: Half-metallic Zinc-blende Compounds
We employ ab-initio electronic structure calculations to search for spin gapless semiconductors, a recently identified new class of materials, among the inverse Heusler compounds. The occurrence of this property is not accompanied by a…
A giant diamagnetism in the Co$_{2}$CrAl compounds, in both bulk and thin film, below a certain temperature ($T_z$) was observed. Above $T_z$, the compound behaves as an ordinary ferromagnet. The diamagnetic alignment might be initiated by…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula…
The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of…
The prospect of a Dirac half metal, a material which is characterized by a bandstructure with a gap in one spin channel but a Dirac cone in the other, is of both fundamental interest and a natural candidate for use in spin-polarized current…
First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polarity effects in BN strips team up to give a spin asymmetric…
Comprehensive investigations on ZnSe/GaAs and GaAs/ZnSe interfaces were carried out by photoluminescence (PL) and transmission electron microscopy (TEM), as a part of realizing high quality ZnSe-GaAs (100) hetero-valent structures (HS). The…
We describe epitaxial Ge/Si multilayers with cross-plane thermal conductivities which can be systematically reduced to exceptionally low values, as compared both with bulk and thin-film SiGe alloys of the same average concentration, by…
We report a detailed ab initio study of two superlattice heterostructures, one component of which is a unit cell of CuPt ordered InSb_(0.5)As_(0.5). This alloy part of the heterostructures is a topological semimetal. The other component of…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
We investigate the growth of half metallic phase in a ferromagnetic material using state-of-the-art full potential linearized augmented plane wave method. To address the issue, we have substituted Ti at the Ru-sites in SrRuO3, where SrRuO3…
The ferrimagnetic spinel oxide Zn(x)Fe(3-x)O(4) combines high Curie temperature and spin polarization with tunable electrical and magnetic properties, making it a promising functional material for spintronic devices. We have grown epitaxial…
We use the first principles and effective Hamiltonian methods to study the electronic structure and magnetic properties of a recently synthesized layered antiferromagnetic square net topological semimetal EuZnSb$_2$ [1]. The main message of…
Electrotarnsport and magnetic properties of new phases in the system Cr-GaSb were studied. The samples were prepared by high-pressure (P=6-8 GPa) high-temperature treatment and identified by x-ray diffraction and scanning electron…
We calculate the magnetization of the helical metallic surface states of a topological insulator. We account for the presence of a small sub-dominant Schr{\"o}dinger piece in the Hamiltonian in addition to the dominant Dirac contribution.…
We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of…
We present a zinc-blende lattice gas model of II-VI(001) surfaces, which is investigated by means of Kinetic Monte Carlo (KMC) simulations. Anisotropic effective interactions between surface metal atoms allow for the description of, e.g.,…
Future spintronics requires the realization of thin film of half-metallic ferromagnets having high Curie temperature and 100\% spin polarization at the Fermi level for potential spintronics applications. In this paper, we report the…