Related papers: Half-Metallic L2$_1$ Structures with (001) Planar …
We design from first principles a new type of two-dimensional metal-organic frameworks (MOFs) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of the lattice family that shows…
We propose a novel interaction-based route to half-metal state for interacting electrons on two-dimensional lattices. Magnetic field applied parallel to the lattice is used to tune one of the spin densities to a particular commensurate with…
Results of Co and Ni substituted AlN in the zinc blende phase are presented. For spin up states the hybridized N-2p and Co/Ni-3d states form the valance bands with a bandgap around the Fermi level for both materials, while in the case of…
We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
Conventional magnetism occurs in systems which contain transition metals or rare earth ions with partially filled $d$ or $f$ shells. It is theoretically predicted that compounds of groups IA and IIA with IV and V, in some structural phases,…
Rutile CrO2 is the most important half-metallic material with nearly 100% spin polarization at the Fermi level, and rutile TiO2 is a wide-gap semiconductor with many applications. Here we show through first-principles investigation that a…
Multilayer (TiO$_2$)$_m$/(VO$_2$)$_n$ nanostructures ($d^1$ - $d^0$ interfaces with no polar discontinuity) show a metal-insulator transition with respect to the VO$_2$ layer thickness in first principles calculations. For $n$ $\geq$ 5…
We report a combined theoretical and experimental investigation of half-metallic ferromagnetism in equiatomic quaternary Heusler alloy CoRuMnSi. Room temperature XRD analysis reveals that the alloy crystallizes in L21 disorder instead of…
Half-metallicity (full spin polarization of the Fermi surface) usually occurs in strongly correlated electron systems. We demonstrate that doping a spin-density wave insulator in the weak-coupling regime may also stabilize half-metallic…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…
The possibility of half-metallic antiferromagnetism, a special case of ferrimagnetism with a compensated magnetization, in the diluted magnetic semiconductors is highlighted on the basis of the first principles electronic structure…
First-principles investigations of the structural, electronic and magnetic properties of Cr-doped AlN/GaN (0001) heterostructures reveal that Cr segregates into the GaN region, that these interfaces retain their important half-metallic…
Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$…
We study the single-orbital Hubbard model on the half-filled decorated honeycomb lattice. In the non-interacting theory at half-filling the Fermi energy lies within a flat band where strong correlations are enhanced. The lattice is highly…
Although the interest on half-metallic Heusler alloys, susceptible to be used in spintronic applications, has considerably grown, their interfaces with semiconductors show very low spin-polarization. I identify mechanisms which can keep the…
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…
In the last years, kagome materials received massive attention by virtue of being candidate hosts for a large variety of quantum phases: spin liquids, unconventional superconductivity, and topological phases of matter, to name the more…
Kondo screening of local moments in normal metals typically leads to hybridized conduction and valence bands separated by a Kondo gap, resulting in an insulating state at half-band filling. We show a dramatic change of this scenario in a…