相关论文: Electronic structure of metallic antiperovskite co…

We have investigated electronic structures of a newly discovered antiperovskite superconductor MgCNi$_3$ and related compounds MgBNi$_3$ and MgNNi$_3$. In MgCNi$_3$, a peak of very narrow and high density of states is located just below…

Energy band structure of the discovered ternary perovskite-like compound ZnCNi3 reported by Park et al (2004) as a non-superconducting paramagnetic metal was investigated using the FLMTO-GGA method. The electronic bands, density of states,…

Electronic structure of a newly discovered antiperovskite superconductor MgCNi$_3$ is investigated by using the LMTO band method. The main contribution to the density of states (DOS) at the Fermi energy $E_{\rm F}$ comes from Ni 3$d$ states…

The electronic structure, stability, electron phonon coupling and superconductivity of the non-oxide perovskite MgCNi$_3$ are studied using density functional calculations. The band structure is dominated by a Ni $d$ derived density of…

Our high-throughput computational screening of the Materials Project database has identified 140 candidate materials exhibiting antiferromagnetic behavior in the $Pnma$ space group. Through systematic density functional theory calculations…

The electronic structure of the newly discovered superconducting perovskite MgCNi$_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the…

The magnetic properties of the Mn$_3$Ga$_{(1-x)}$Sn$_x$C, 0 $\le$ x $\le$ 1 antiperovskite compounds have been investigated in detail. Though all compounds of this series crystallize in a cubic structure, the Ga rich (x $\le$ 0.2) compounds…

The band structure of the new perovskite-like superconductor MgCNi$_{3}$ was studied by the self-consistent FP-LMTO method. The superconducting properties of MgCNi$_{3}$ are associated with an intensive peak in the density of Ni3d states…

As a two-dimensional material with a hollow hexatomic ring structure, N\'eel-type anti-ferromagnetic (AFM) GdI3 can be used as a theoretical model to study the effect of electron doping. Based on first-principles calculations, we find that…

A-site ordered perovskites, CaCu$_3$B$_4$O$_{12}$, which are derivatives of conventional ABO$_3$ perovskites, exhibit varying electronic and magnetic properties. With the objective of examining the role of Cu in this work, we have studied…

We theoretically studied the electronic structure, magnetic properties, and lattice dynamics of a series of $3d$ transition-metal antiperovskite compounds AXM$_{3}$ by density function theory. Based on the Stoner criterion, we drew the…

$^{139}$La- and $^{55}$Mn-NMR spectra demonstrate that the ground state of the A-site ordered perovskite manganite LaBaMn$_2$O$_6$ is a spatial mixture of the ferromagnetic (FM) and antiferromagnetic (AFI(CE)) regions, which are assigned to…

In this paper, the structural, electronic and magnetic properties of the GdSn$_3$, CmSn$_3$ and Gd$_x$Cm$_{1-x}$Sn$_3$ compounds ($x = 0.25$, $0.5$ and $0.75$) were studied using the full-potential linearized augmented plane wave method,…

Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…

The antiferromagnetic (AFM) semimetal YbMnSb$_2$ has recently been identified as a candidate topological material, driven by time-reversal symmetry breaking. Depending on the ordered arrangement of Mn spins below the N\'{e}el temperature,…

We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…

The crystal and magnetic structures of the nitride antiperovskite Mn$_3$GeN reveals ferrimagnetic order stemming from a distorted kagome-derived lattice of the Mn atoms. Polycrystalline Mn$_3$GeN was synthesized via a solid-state reaction…

The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…

Antiferromagnetic (AFM) spintronics offers a pathway toward electrically controllable spin-based devices beyond ferromagnets. Here, we identify wurtzite MnX (X = S, Se, Te) as a family of multiferroic materials hosting competing AFM phases,…

With angle-resolved photoemission spectroscopy, we studied the electronic structure of TaFe$_{1.23}$Te$_3$, which is a two-leg spin ladder compound with a novel antiferromagnetic ground state. Quasi-two-dimensional Fermi surface is…