Related papers: Structures of bulk hexagonal post-transition-metal…
In this letter, we investigate the stable and commensurate van der Waals heterostructures of metallic and semiconducting $1H$ transition-metal dichalcogenides, NbS$_2$ and MoSe$_2$ (WSe$_2$), which possess almost the same lattice constant…
We calculate the conductivity of arbitrarily stacked multilayer graphene sheets within a relaxation time approximation, considering both short-range and long-range impurities. We theoretically investigate the feasibility of identifying the…
Using electronic structure calculations based on density functional theory, we predict and study the structural, mechanical, electronic, magnetic and transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe, both in bulk…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (\Pblue) on hBN by means of ab-intio density functional theory. Emphasis is put on…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
We theoretically study the Coulomb drag resistivity and plasmon modes behavior for a system composed of two parallel p-type doped GaS monolayers with Mexican-hat valence energy band using the Boltzmann transport theory formalism. We…
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…
Recent progress in porous carbon materials has highlighted the importance of structural design in controlling emergent physicochemical properties. In this context, hydrogen-substituted graphdiyne (HsGDY), a three-dimensional framework…
Few-layer graphene systems come in various stacking orders. Considering tight-binding models for electrons on stacked honeycomb layers, this gives rise to a variety of low-energy band structures near the charge neutrality point. Depending…
The hard sphere model is known to show a liquid-solid phase transition, with the solid expected to be either face centered cubic or hexagonal close packed. The difference in free energy between the two structures is very small and various…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
Superconducting condensation energy $U_0^{int}$ has been determined by integrating the electronic entropy in various iron pnictide/chalcogenide superconducting systems. It is found that $U_0^{int}\propto T_c^n$ with $n$ = 3 to 4, which is…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
The theory of mesoscopic fluctuations is applied to inhomogeneous solids consisting of chaotically distributed regions with different crystalline structure. This approach makes it possible to describe statistical properties of such mixture…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…