相关论文: Structural, elastic, optical properties and quasip…
We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…
We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $\alpha$-phase, from which we compute the key mechanical and…
The paper discusses a model of Van der Waals crystals in which band-gap structures do not form. An effect of strong and chaotic electron-electron repulsion, which was excluded from consideration in the traditional approach, is taken into…
Phonon density of states calculation shows that a new TiO2 polymorph with tridymite structure is mechanically stable. Enthalpies of 9 TiO2 polymorphs under different pressure are presented to study the relative stability of the TiO2…
The growing families of two-dimensional crystals derived from naturally occurring van der Waals materials offer an unprecedented platform to investigate elusive physical phenomena and could be of use in a diverse range of devices. Of…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
Motivated by the successful synthesis of isolated ZrS2 and HfS2 transition metal dichalcogenide (TMD) monolayers and inspired by their nearly identical lattice constants, we construct and investigate a vertical ZrS2/HfS2 van der Waals (vdW)…
Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…
In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…
Ferromagnetic van der Waals (vdW) insulators are of great scientific interest for their promising applications in spintronics. It has been indicated that in the two materials within this class, CrI$_3$ and VI$_3$, the magnetic ground state,…