相关论文: Structural phase transitions in VSe2: energetics, …

Most of the 2D transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX2 (X=S, Se, Te) materials are found to be ferromagnetic. Using spin polarized density functional theory (DFT) calculations, we…

This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…

A novel crystal configuration of sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization of monolayer MoSe2 the top layer of selenium atoms…

Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…

Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…

Vanadium dioxide (VO2) has drawn significant attention for its near room temperature insulator to metal transition and associated structural phase transition. The underlying Physics behind the temperature induced insulator to metal and…

Competing interactions in low-dimensional materials can produce nearly degenerate electronic and structural phases. We investigate the staircase of structural phase transitions in layered IrTe$_2$ for which a number of potential transition…

Rapid progress in valleytronics and spintronics is limited by the scarcity of two-dimensional materials that simultaneously provide robust valley splitting and strong spin selectivity. Here we showed that a van der Waals heterostructure…

We investigate the electronic and structural changes at the nanoscale in vanadium dioxide (VO2) in the vicinity of its thermally driven phase transition. Both electronic and structural changes exhibit phase coexistence leading to…

The investigation of the magnetic phase transitions in the parent compounds of Fe-based superconductors is regarded essential for an understanding of the pairing mechanism in the related superconducting compounds. Even though the chemical…

Monolayer WSe2 is a two dimensional (2D) semiconductor with a direct bandgap, and it has been recently explored as a promising material for electronics and optoelectronics. Low field effect mobility is the main constraint preventing WSe2…

By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in…

Compounds with a tetragonal ThCr$_{2}$Si$_{2}$-type structure are characterized by the possibility of the isostructural phase transition from the tetragonal phase to the collapsed tetragonal phase induced by the external pressure. An…

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…

The high-pressure behavior of monoclinic VO$_2$ is revisited by a combination of Raman spectroscopy and X-ray diffraction on a single crystal under hydrostatic conditions at room temperature. A soft mode is observed up to P$_c$ = 13.9(1)…

We report on the strain-induced switch between ferromagnetic (FM) and antiferromagnetic (AFM) orderings in 1T-CrX2 (X = Se, Te) monolayers based on the first-principles calculations. The CrSe2 and CrTe2 monolayers without strains are found…

Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…

We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…

Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magnetic and structural phase transitions of the spinel system Fe1+xCr2-xO4(0.0<=x<=1.0). The temperature versus Fe…

We present detailed investigations of the magnetic properties of an Fe monolayer on W and Ta (110) surfaces based on the ab initio screened Korringa-Kohn-Rostoker method. By calculating tensorial exchange coupling coefficients, the ground…