相关论文: {\gamma}-GeSe:a new hexagonal polymorph from group…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
Path-integral Monte Carlo calculations have been performed to study the $^4$He adsorption on $\gamma$-graphyne, a planar network of benzene rings connected by acetylene bonds. Assuming the $^4$He-substrate interaction described by a…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…
While graphene oxide (GO) is representative of a disordered phase of oxocarbons with lackluster electronic properties, the coexistence of ordered, stoichiometric solid-state carbon oxides with graphene brings renewed momentum to the…
We revisited the phase diagram of the second layer of 4He on top of graphite using quantum Monte Carlo methods. Our aim was to explore the existence of the novel phases suggested recently in experimental works, and determine their…
A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through…
We report the superconductivity in layered oxychalcogenide La2O2Bi3AgS6 compound. The La2O2Bi3AgS6 compound has been reported recently by our group, which has a tetragonal structure with the space group P4/nmm. The crystal structure of…
We report the synthesis and physical properties studies of quais-1D iron chalcogenide $\rm BaFe_2Se_4$ which shares the $\rm FeSe_4$ tetrahedra building motif commonly seen in the iron chalcogenide superconductors. A high-quality…
In this paper, we address a number of outstanding issues concerning the nature and the role of magnetic inhomogenities in the iron chalcogenide system FeTe1-xSex and their correlation with superconductivity in this system. We report…
We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al$_x$Ga$_{1-x}$As semiconductor alloys with large direct band…
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
We investigate the subgroup structure of the hyperoctahedral group in six dimensions. In particular, we study the subgroups isomorphic to the icosahedral group. We classify the orthogonal crystallographic representations of the icosahedral…
The hexagonal-2H crystal phase of Ge recently emerged as a promising direct bandgap semiconductor in the mid-infrared range providing new prospects of additional optoelectronic functionalities of group-IV semiconductors (Ge and SiGe). The…
Optoelectronic technologies are based on families of semiconductor alloys. It is rare that a new semiconductor alloy family is developed to the point where epitaxial growth is possible; since the 1950s, this has happened approximately once…
Two-dimensional group III monochalcogenides have recently attracted quite attention for their wide spectrum of optical and electric properties, being promising candidates for optoelectronic and novel electrical applications, however in…
The family of emerging low-symmetry and structural in-plane anisotropic 2D materials have been expanding rapidly in recent years. As an important emerging anisotropic 2D material, the black phosphorene (BP) analog group IVA-VI metal…
This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
By performing firt-principles electronic calculations we propose new a phase of group-V allotropes of antimonene, arsenene and phosphorene in the pentaoctite structure. By calculating the phonon spectra, we show that all these phases are…
Theoretical predictions of pressure-induced phase transformations often become long-standing enigmas because of limitations of contemporary available experimental possibilities. Hitherto the existence of a non-icosahedral boron allotrope…