相关论文: Tunable Electronic Structure and Magnetic Coupling…

Altermagnetism has recently drawn considerable attention in three- and twodimensional materials. Here, we extend this concept to quasi-one-dimensional (Q1D) monolayers assembled from single-atomic magnetic chains. Through systematically…

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…

The layered material Mn$_3$Si$_2$Te$_6$, with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, using density functional theory and classical Monte Carlo…

Two-dimensional transition metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe$_2$, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe$_2$. To…

In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial…

We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the…

First-principles calculations have been performed for different collinear magnetic orderings in orthorhombic manganites, such as HoMnO3, TbMnO3 and YMnO3, showing large GdFeO3-like distortions. Our results suggest that the AFM-E type…

Altermagnetism (AM), a collinear magnetic phase with momentum-dependent spin splitting, is a promising candidate for strong magnetoelectric coupling. However, realizing direct and tunable coupling between ferroelectricity (FE) and AM within…

A current challenge in the field of magnetoelectric multiferroics is to identify systems that allow a controlled tuning of states displaying distinct magnetoelectric responses. Here we show that the multiferroic ground state of the…

Antiferromagnetic materials have a vanishingly small net magnetization, which generates weak dipolar fields and makes them robust against external magnetic perturbation and rapid magnetization dynamics, as dictated by the geometric mean of…

Motivated by recent experimental progress, we study the effect of mechanical deformations on the superconducting pairing symmetries in monolayer black phosphorus (MBP). Starting with phonon-mediated intervalley spin-singlet…

The local structure about the Mn site in the half doped system La0.5Ca0.5MnO3 was measured in magnetic fields up 10 T to probe the melting of the charge ordered state. Examination of the Mn-O and Mn-Mn correlations reveal three distinct…

The magnetic van der Waals crystals MnBi2Te4/(Bi2Te3)n have drawn significant attention due to their rich topological properties and the tunability by external magnetic field. Although the MnBi2Te4/(Bi2Te3)n family have been intensively…

Antiferromagnetic (AFM) semiconductor MnS$_2$ possesses both high-spin and low-spin magnetic phases that can be reversibly switched by applying pressure. With increasing pressure, the high-spin state undergoes pressure-induced metalization…

Magnetic topological insulators (MTIs) have received a lot of attention due to the existence of various quantum phenomena such as quantum anomalous Hall effect (QAHE) and topological magnetoelectric effect, etc. The intrinsic…

We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…

Two-dimensional (2D) half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic devices. Here we have adopted a first-principles calculation…

From the spin polarized density functional total energy calculations, we shown that the ground state of cubic perovskite RbMnF$_3$ is an antiferromagnetic (AFM) insulator due to the super-exchange mechanism, in agreement with the other…

Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…

We report the magnetic phase diagram of Mn$_{1-x}$Fe$_{x}$PSe$_3$ which represents a random magnet system of two antiferromagnetic systems with mixed spin, mixed spin anisotropies, mixed nearest neighbor magnetic interactions and mixed…