Related papers: Point Defects in Two-Dimensional RuCl3
Layered transition-metal compounds with controllable magnetic behaviors provide many fascinating opportunities for the fabrication of high-performance magneto-electric and spintronic devices. The tuning of their electronic and magnetic…
We present time-resolved magneto-optical spectroscopy on the magnetic Mott-Hubbard-insulating Kitaev spin liquid candidate $\alpha$-RuCl$_3$ to investigate the nonequilibrium dynamics of its antiferromagnetically ordered zigzag groundstate…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…
By first-principles LSDA+U calculations, we revealed that the current physical picture of defective uranium dioxide suggested solely by neutron diffraction analysis is unsatisfactory. An understanding based on quantum theory has been…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
We study a class of topological materials which in their momentum-space band structure exhibit three-fold degeneracies known as triple points. Focusing specifically on $\mathcal{P}\mathcal{T}$-symmetric crystalline solids with negligible…
Rutile-type RuO2 likely supports a simple antiferromagnetic structure which can be verified by x-ray Bragg diffraction. Three magnetic motifs that do not break translation symmetry are explored in calculations of amplitudes suitable for…
Conical surfaces, with a delta function of Gaussian curvature at the apex, are perhaps the simplest example of geometric frustration. We study two-dimensional liquid crystals with $p$-fold rotational symmetry ($p$-atics) on the surfaces of…
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…
Inspired by the issue of stability of molecular structures, we investigate the strict minimality of point sets with respect to configurational energies featuring two- and three-body contributions. Our main focus is on characterizing those…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
The spin-orbit coupled Mott insulator $\alpha$-RuCl$_3$ has emerged as a prime candidate for realizing the Kitaev quantum spin liquid (KQSL), characterized by Majorana quasiparticles, whose edge states exhibit a distinctive half-integer…
The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the…
We report on the magnetic structures of Tb3RuO7 and Nd3RuO7 determined from powder neutron-diffraction experiments. In Tb3RuO7, alternating-bond spin-3/2 Ru1-Ru2 chains are formed. The Ru1 and Ru2 moments are ordered and disordered…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
In developing organisms, internal cellular processes generate mechanical stresses at the tissue scale. The resulting deformations depend on the material properties of the tissue, which can exhibit long-ranged orientational order and…
The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…
The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., $n$) is studied as well as that…