Related papers: Prediction of half-metallic properties in TlCrS2 a…
We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn$_2$YSn (Y = Mo, Nb, Zr) by first-principles density functional theory using the generalized gradient approximation. It is found that the…
The double perovskite material \SFMO has the rare and desirable combination of a half-metallic ground state with 100% spin polarization and ferrimagnetic \Tc$\simeq 420$K, well above room temperature. In this two-part paper, we present a…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Half metallic ferromagnetic compounds (HMF) are intensively explored for their potential in spintronics application. According to theoretical studies, HMF are those materials where the conduction mechanism is due to one type of spin state,…
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
The helimagnets Cr$_{1/3}M$S$_2$ ($M$ = Nb or Ta) have attracted renewed attention due to the discovery of a chiral soliton lattice (CSL) stabilized in an applied magnetic field, but reports of unusual low-temperature transport and magnetic…
Layered semimetallic van der Waals materials TiSe2 has attracted a lot of attention because of interplay of a charge density wave (CDW) state and superconductivity. Its sister compound TiS2, being isovalent to TiSe2 and having the same…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
TlTaSe2 is a non-centrosymmetric quasi-2D crystal semi-metal hosting nodal-line topological features protected by mirror-reflection symmetry. Here, we investigated the superconducting properties of TlTaSe2 using the first-principles…
Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles…
We study magnetic properties of CrO$_2$ within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. We consider the 3-orbital (per Cr site) model, containing only $t_{2g}$ states, the…
We propose and investigate the properties of a digital ferromagnetic heterostructure (DFH) consisting of a $\delta$-doped layer of Mn in Si, using \textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic order of the…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…
The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…