相关论文: Stable Half-Metallic Monolayers of FeCl$_2$
Two-dimensional (2D) van der Waals (vdW) magnetic materials could be an ideal platform for ultracompact spintronic applications. Among them, FeCl$_{2}$ monolayer in the triangular lattice is subject to a strong debate. Thus, we critically…
FeCl2 is a promising single-layer material with sizeable magnetic susceptibility and insulating character that can be easily grown by molecular beam epitaxy on various surfaces. In order to include it into the select palette of van der…
We present a comprehensive investigation of the structural, electronic, magnetic, and vibrational properties of CrSH monolayers in the 1T and 2H phases using density functional theory (DFT)+U calculations with a converged Hubbard U value of…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
We predict that monolayer FeCl$_2$ is a two-dimensional piezoelectric ferromagnet (PFM) with easy-axis magnetism and a Curie temperature of 260 K. Our ab-initio calculations combined with data mining reveal 2H-FeCl$_2$ as the only easy-axis…
The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…
Monolayer 1T'-WTe$_2$ has been the first two-dimensional crystal where a quantum spin Hall phase was experimentally observed. In addition, recent experiments and theoretical modeling reported the presence of a robust excitonic insulating…
Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H,…
First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…
Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic…
Due to the high magnetic coupling strength between the Cr elements, the bulk phase CrO2 is one of several ferromagnetic oxides known to have the highest Curie temperature. When the dimensionality of the material is reduced from 3D to 2D,…
We report on the theoretical discovery of Iron monocarbide binary sheets stabilized at two-dimensional confined space, which we call tetragonal-FeC (t-FeC) and orthorhombic-FeC (o-FeC), respectively. From the energy viewpoint, the proposed…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
The topologically nontrivial and chemically functional distorted octahedral (T') transition metal dichalcogenides (TMDCs) are a type of layered semimetal that has attracted significant recent attention. However, the properties of monolayer…
We report on the low-energy electronic structure of Tantalum ditelluride (1$T'$-TaTe$_2$), one of the charge density wave (CDW) materials from the group V transition metal dichalcogenides using angle-resolved photoemission spectroscopy…
We have investigated the surface and bulk electronic structures of the superconducting type-II Dirac semimetal 1T-PdSeTe. The superconducting transition temperature $T_C = 3.2$ K was almost twice as high as $T_C = 1.6$ K in 1T-PdTe$_2$.…
To date only a few two-dimensional (2D) magnetic crystals were experimentally confirmed, such as CrI3 and CrGeTe3, all with very low Curie temperatures (TC). High-throughput first-principles screening over a large set of materials yields 89…
This theoretical investigation delves into the structural, electronic, and electrochemical properties of two hexagonal iron-arsenide monolayers, 1T-FeAs and 1H-FeAs, focusing on their potential as anode materials for Lithium-ion batteries.…