相关论文: Using first-principles calculations to screen for …

The recent discovery that superconductivity occurs in several clean itinerant ferromagnets close to low temperature magnetic instabilities naturally invites an interpretation based on a proximity to quantum criticality. Here we report…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

We present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) MAX$_3$ (M= V, Cr, Mn, Fe, Co, Ni; A= Si, Ge, Sn, and X= S, Se, Te) transition metal trichalcogenides. Our…

Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…

Magnetic properties of a charged spin-1 Bose gas with ferromagnetic interactions is investigated within mean-field theory. It is shown that a competition between paramagnetism, diamagnetism and ferromagnetism exists in this system. It is…

We have investigated the magnetic properties of highly anisotropic layered ferromagnetic semiconductor CrI$_3$ in presence of hydrostatic pressure ($P$). At ambient pressure, magnetization exhibits a clear anomaly below 212 K along with a…

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…

The magnetic interaction between rare-earth and Fe ions in hexagonal rare-earth ferrites (h-REFeO3), may amplify the weak ferromagnetic moment on Fe, making these materials more appealing as multiferroics. To elucidate the interaction…

By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…

We present a detailed study on magnetic, thermodynamic and transport properties of polycrystalline RAgAl3(R = Ce and Pr) compounds. Both compounds crystallize in orthorhombic structure, which is distorted from the tetragonal BaAl4 structure…

Primordial magnetic fields (PMFs) may significantly influence 21-cm physics via two mechanisms: (i) magnetic heating of the intergalactic medium (IGM) through ambipolar diffusion (AD) and decaying magnetohydrodynamic turbulence (DT), (ii)…

Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…

The pressure effects on the antiferromagentic orders in iron-based ladder compounds CsFe$_2$Se$_3$ and BaFe$_2$S$_3$ have been studied using neutron diffraction. With identical crystal structure and similar magnetic structures, the two…

The pressure-temperature phase diagram of the orthorhombic ferromagnetic superconductor UCoGe was determined by resistivity measurements up to $10.5~$GPa. The Curie temperature $T_C$ is suppressed with pressure and vanishes at the critical…

RRhGe (R=Tb, Dy, Er, Tm) compounds have been studied by a number of experimental probes and theoretical ab initio calculations. These compounds show very interesting magnetic and electrical properties. All the compounds are…

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…

We report the structural and magnetic properties of high-quality bulk single crystals of the kagome ferromagnet Fe$_3$Sn. The dependence of magnetisation on the magnitude and orientation of the external field reveals strong easy-plane type…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

First-principles FLAPW-GGA calculations have been performed with the purpose to determine the peculiarities of the structural, electronic, magnetic properties and stability for a family of related ether carbides M3W3C and M6W6C (where M= Fe…

Fe-doped III-V ferromagnetic semiconductors (FMSs) such as (In,Fe)As, (Ga,Fe)Sb, (In,Fe)Sb, and (Al,Fe)Sb are promising materials for spintronic device applications because of the availability of both n- and p-type materials and the high…