Related papers: Can a half-metallic zincblende-type structure be s…
Diluted magnetic semiconductors (DMS) have received much attention due to its potential applications to spintronics devices. A prototypical system (Ga,Mn)As has been widely studied since 1990s. The simultaneous spin and charge doping via…
We report on resonant tunneling magnetoresistance via localized states through a ZnSe semiconducting barrier which can reverse the sign of the effective spin polarization of tunneling electrons. Experiments performed on Fe/ZnSe/Fe planar…
Recently, a first successful synthesis of the unknown bulk manganese monocarbide (MnC) has been reported. Suggested as a potential superhard material, the compound is found to crystallize in the zincblende (B3) structure. In the present…
Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Ti\raisebox{-.2ex}{\scriptsize 2}FeSn full-Heusler compound. The ferromagnetic state is found to be energetically…
The combination of strong spin-orbit coupling, large $g$-factors, and the coupling to a superconductor can be used to create a topologically protected state in a semiconductor nanowire. Here we report on growth and characterization of…
Newly discovered altermagnets are magnetic materials exhibiting both compensated magnetic order, similar to antiferromagnets, and simultaneous non-relativistic spin-splitting of the bands, akin to ferromagnets. This characteristic arises…
By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds Co$_2$MSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were investigated. Based on the calculated results we predict the…
\textit{Ab-initio} calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of two-dimensional (2D) free-standing honeycomb CrAs. We show that CrAs has low buckled…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
The phase stability of the various crystalline structures of the super-heavy element Copernicium was determined based on the first-principles calculations with different levels of the relativistic effects. We utilized the Darwin term,…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…
Periodic potentials with flat bands in their spectra support strongly localized nonlinear excitations. Although a perfectly flat band cannot exist in a continuous system, a spin-orbit-coupled Bose-Einstein condensate loaded in a Zeeman…
The Fe_{x}Co_{1-x}S_{2} system is predicted, on the basis of density functional calculations, to be a half metal for a large range of concentrations. Unlike most known half metals, the half metallicity in this system should be very stable…
We demonstrate efficient spin-polarized tunneling between a ferromagnetic metal and a ferromagnetic semiconductor with highly mismatched conductivities. This is indicated by a large tunneling magnetoresistance (up to 30%) at low…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every…