Related papers: Half-metallic ferrimagnet formed by substituting F…
We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a…
Murunskite (K$_2$FeCu$_3$S$_4$) is a bridging compound between the only two known families of high-temperature superconductors. It is a semiconductor like the parent compounds of cuprates, yet isostructural to metallic iron-pnictides.…
In this work, we report the successful synthesis of a Fe-based novel half-metallic quaternary Heusler alloy FeMnVGa and its structural, magnetic and transport properties probed through different experimental methods and theoretical…
Electronic structure calculations using quantum Monte Carlo (QMC) methods conclusively show that pure CaB$_6$ is a narrow-gap semiconductor with an $X$-point gap $\sim 1.3$ eV. This should put to rest controversies as to whether the…
The structural, electronic, and magnetic properties of half-Heusler alloys CKMg and SiKMg are studied by using first-principle density functional theory. The calculations reveal the SiKMg alloy is a half-metallic ferromagnet with the…
We report the first experimental results of the magnetoresistance, Hall effect, and quantum Shubnikov-de Haas oscillations on single crystals of ZrTe, which was recently predicted to be a new type of topological semimetal hosting both…
To seek half-metallic ferromagnets compatible with the GeSi semiconductor, we use state-of-the-art density-functional-theory methods to study cubic $\mathrm{VGe_3Si_4}$. After optimizing its crystal structure with various magnetic orders…
Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with…
Existence of ferromagnetism in bulk calcium compounds is discovered theoretically. First-principles calculations of calcium phosphide, calcium arsenide and calcium antimonide in the zinc-blende structure have been performed to show the…
Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…
Performing an exact diagonalization of the effective spin problem, a ferromagnetic ground state of kinetic origin is shown to emerge in a system of $N$ strongly correlated electrons on a $L$-site ring ($L > N$). This phenomenon is brought…
MnBi$_2$Te$_4$ (MBT) materials are promising antiferromagnetic topological insulators where field driven ferromagnetism is predicted to cause a transition between axion insulator and Weyl semimetallic states. However, the presence of…
We show that Mn_2VAl is a compound for which the generalized gradient approximation (GGA) to the exchange-correlation functional in density functional theory makes a qualitative change in predicted behavior compared to the usual local…
Two-dimensional (2D) half-metallic materials are of great interest for their promising applications in spintronics. Although numerous of 2D half-metals have been proposed theoretically, rarely of them can be synthesized experimentally.…
Magnetism in Ni-Mn-Z (Z = Ga,In,Sn,Sb) Heusler alloys has so far been predominantly attributed to Rudermann-Kittel-Kasuya-Yoshida type interactions between Mn atoms. We investigate magnetic interactions in one such alloy,…
The electronic and magnetic properties of Fe atoms in the ferromagnetic semiconductor (In,Fe)As codoped with Be have been studied by x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) at the Fe $L_{2,3}$ edge.…
Heterostructures of mixed-valence manganites are still under intense scrutiny, due to the occurrence of exotic quantum phenomena linked to electronic correlation and interfacial composition. For instance, if two anti-ferromagnetic…
Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…
Starting from microscopic and symmetry considerations, we derive the Hamiltonian describing the exchange interaction between the localized Mn spins and the valence band holes in $Ga_{1-x}Mn_x As$. We find that due to the strong spin-orbit…
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of…