相关论文: A Theoretical Prediction on the Intrinsic Half-Met…

Two-dimensional (2D) intrinsic superconductors with nontrivial topological band and vertical ferroelectricity exhibit fascinating characteristics to achieving electrostatic control of quantum phases. While, only a few such 2D materials have…

Structural and magnetic properties have been studied for polycrystalline Zn_{1-x}TM_xO, where TM (transition metal ions) = Mn, Fe, and Co. No bulk ferromagnetism was observed for single-phase materials, contrary to the existing theories.…

The electronic structure of the spintronic material Sr$_2$CrReO$_6$ is studied by means of full-potential linear muffin-tin orbital method. Scalar relativistic calculations predict Sr$_2$CrReO$_6$ to be half-metallic with a magnetic moment…

We present a study of the electronic structure and magnetism of Co$_2$MnAl, CoMnVAl and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co$_2$MnAl is a…

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,…

Half-metallic ferromagnets show 100% spin-polarization at the Fermi level and are ideal candidates for spintronic applications. Despite the extensive research in the field, very few materials have been discovered so far. Here we present…

Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed…

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…

We clarify the nature of hafnia as a proper ferroelectric and show that there is a shallow double well involving a single soft polar mode as in well-known classic ferroelectrics. Using symmetry analysis, density-functional theory (DFT)…

Using the first-principles density functional approach, we investigate Ca$_2$FeOsO$_6$, a material of double perovskite structure synthesized recently. According to the calculations, Ca$_2$FeOsO$_6$ is a ferrimagnetic Mott-insulator…

Ultrathin passive films effectively prevent the chemical attack of stainless steel grades in corrosive environments; their stability critically depends on the interplay between structure and chemistry of the constituents Fe-Cr-Mo. In…

Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…

The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…

In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…

Based on first-principles calculations, we predict a half-metallic surface state in layered bulk insulator NaCoO2, with tunable surface hole concentration. The half-metallic surface has a single Fermi surface with a helical spin texture,…

Polycrystalline samples of Sr2Mn2CuAs2O2, Sr2Mn3As2O2, and Sr2Zn2MnAs2O2 were synthesized. Their temperature- and applied magnetic field-dependent structural, transport, thermal, and magnetic properties were characterized by means of x-ray…

Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both…

In this article, we investigated the effect of Cr substitution in place of Fe on the structural, magnetic and transport properties of $\mathrm{Co_2FeSi}$ alloy. A comprehensive structural analysis is done using X-ray diffraction (XRD) and…

From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…

A brief review of experimental and theoretical studies of half-metallic ferromagnets (HMF) and spin gapless semiconductors (SGS) is given. The data on resistivity and magnetoresistivity are presented. An important role of non-quasiparticle…