相关论文: Electronic correlations in the semiconducting half…

Parameters of the energy gap and, consequently, electronic, magnetic and galvanomagnetic properties in different X$_2$YZ Heusler alloys can vary quite strongly. In particular, half-metallic ferromagnets (HMFs) and spin gapless…

Recent observation of $\sim$ 10 times higher critical temperature in FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk…

Heusler alloys were discovered in 1903, and materials with half-metallic characteristics have drawn more attention from researchers since the advances in semiconductor industry. Heusler alloys have found application as spin-filters, tunnel…

Motivated by the experimental detection of superconductivity in the low-carrier density half-Heusler compound YPtBi, we study the pairing instabilities of three-dimensional strongly spin-orbit coupled semimetals with a quadratic band…

ZrNiSn and related half Heusler compounds are candidate materials for efficient thermoelectric energy conversion with a reported thermoelectric figure-of-merit of n-type ZrNiSn exceeding unity. Progress on p-type materials has been more…

Half Heusler (HH) alloys with 18 valence electron count have attracted significant interest in the area of research related to thermoelectrics. Understanding the novel transport properties exhibited by these systems with semiconducting…

Recently, the EuS/InAs interface has attracted attention for the possibility of inducing magnetic exchange correlations in a strong spin-orbit semiconductor, which could be useful for topological quantum devices. We use density functional…

We have investigated the electronic structure of fluorite Cu$_{2}$Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as with the non-local hybrid PBE0 and HSE approximations. Our results show…

Plutonium is a critically important material as the behavior of its 5f-electrons stands midway between the metallic-like itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The…

By using ab initio electronic structure calculations here we report the three new full Heusler alloys which are possessing very good thermoelectric behavior and expected to be synthesized in the laboratories. These are Fe2 ScP, Fe2 ScAs and…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

The half-Heusler alloy NiMnSb is one of the local-moment ferromagnets with unique properties for future applications. Band structure calculations predict exclusively majority bands at the Fermi level, thus indicating {100%} spin…

Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…

The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and…

The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon…

FeSe has been extensively explored as a quantum material, primarily due to the observed highest superconducting transition temperature among Fe-based unconventional superconductors. Nonetheless, the electronic structure and the electron…

Lamellar structures of transition metal phosphorus trisulfides possess strong intralayer bonding, albeit adjacent layers are held by weak van der Waals interactions. Those compounds received enormous interest due to their unique combination…

In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…

The electronic band structures of orthorhombic (oP28) and monoclinic (mC28) MnSb_2S_4 were investigated with ab initio calculations in the local spin density approximation (LSDA) to the density functional theory (DFT). An analysis of the…

We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…