Related papers: Shallow impurity band in ZrNiSn

First-principles density-functional theory calculations were carried out to assess how incremental unit-cell charging alters the electronic behavior of SLSiN (single-layer Si$_3$N$_4$). The net charge per cell was systematically tuned from…

Band convergence is an effective strategy to improve the thermoelectric performance of complex bandstructure thermoelectric materials. Half-Heuslers are good candidates for band convergence studies because they have multiple bands near the…

The transport characteristics across the pulsed laser deposited Ni0.07Zn0.93O/Mg0.21Zn0.79O heterojunction exhibits p-n type semiconducting properties at 10 K while at 100 K, its characteristics become similar to that of an n-n junction.…

We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…

Generation of electric power by the Nernst effect is a new application of a semiconductor. A key point of this proposal is to find materials with a high thermomagnetic figure-of-merit, which are called Nernst elements. In order to find…

Unconventional orbital paramagnetism without enhanced density of states was recently discovered in the nodal-line semimetal ZrSiS. We propose a novel interband mechanism, linked to the negative curvature of energy dispersions, which…

Zinc sulfide (ZnS) based materials are widely used in many applications. Yet, due to a lack of detailed knowledge of defect energy levels, the electrical properties and luminescence mechanisms in the materials still give rise to debate.…

We have measured the temperature (0.1 <= T <= 15 K) and magnetic field (0 <= B <= 12 T) dependences of longitudinal and Hall resistivities for the p-Ge_0.93Si_0.07/Ge multilayers with different Ge layer widths 10 <= d_w <= 38 nm and hole…

Experiments on (Ga,Mn)As in the low-doping insulating phase have shown evidence for the presence of an impurity band at 110 meV above the valence band. The motivation of this paper is to investigate the role of the impurity band in…

We propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We…

We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…

Non-symmorphic materials have recently been predicted to exhibit many different exotic features in their electronic structures. These originate from forced band degeneracies caused by the non-symmorphic symmetry, which not only creates the…

We investigate the finite temperature magnetic order at the edges of hexagonal CrN nanoribbons by using the density-functional theory combined with the density-matrix renormalization group method. Moreover, the spin-dependent transport in…

Using density functional theory, we predict half-metallicity in edge hydrogenated armchair boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail by calculating electronic and magnetic properties of these…

Based on the first principle calculation, we propose a new class of high-$T_c$ half-heusler ferromagnets NiMnZ (Z = Si, P, Ge, As). The structural and magnetic properties are investigated through the calculation of the electronic structure,…

Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing that give rise to Dirac or Weyl fermions, and can be potentially engineered into novel quantum devices. Harvesting the full…

Structural, electronic, and transport properties of ScNiSb, ScPdSb, and ScPtSb were investigated from first principles. Electronic band structures derived within the fully relativistic MBJLDA approach were compared with those obtained from…

Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated…

Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting properties. Among these systems, Zr-Ni-Sn compounds are interesting thermoelectrics…

ZrNCl and HfNCl belong to a class of layered transition metal nitride halides MNCl (M= Zr,H). They are from the space group R-3m (No-166) and crystallize in the rhombohedral structure. Both of these materials have shown promising…