相关论文: New stable crystal structures of C and GeC2 predic…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
The discovery of new low-dimensional transition metal chalcogenides is contributing to the already prosperous family of these materials. In this study, needle-shaped single crystals of a new quasi-one-dimensional material…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…
Original carbon allotropes C12 and C16 called superglitter and squarodiamond from relationships with literature glitter and squaroglitter respectively are shown through DFT-based geometry to be cohesive with energy dependent properties as…
In our present work, five previously proposed sp$^3$ carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated by first-principles method. We find that these allotropes…
The realization of air-stable 2D metals epitaxial to SiC and capped by graphene creates a potentially immense chemical space of 2D metals and alloys that could expand the variety of solid-state excitations unique to 2D metals beyond what is…
We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline…
Three dimensional topological Dirac semi-metals represent a novel state of quantum matter with exotic electronic properties, in which a pair of Dirac points with the linear dispersion along all momentum directions exist in the bulk. Herein,…
The exploration for novel two-dimensional (2D) materials with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
While the growth of germanene has been claimed on many substrates, the exact crystal structures remain controversial. Here, we systematically explore the possible structures formed by Ge deposition onto Al(111) surface by combining…
The demand for new alkali metal chalcogenide materials is continuously increasing due to their potential applications across various technological fields. Recently, a new compound, $\text{Na}_6\text{Ge}_2\text{Se}_6$, was computationally…
We present a two-dimensional (2D) photonic crystal system for interacting with cold cesium (Cs) atoms. The band structures of the 2D photonic crystals are predicted to produce unconventional atom-light interaction behaviors, including…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used as template matrix structure for identifying original…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Original carbon allotropes, orthorhombic C8, C10, C12 and C14 presenting mixed sp2 and sp3 carbon hybridizations exhibiting ethene like and propadiene like embedded units are proposed from crystal chemistry and calculations within the…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We report a new family of Ce-based heavy-fermion compounds whose electronic specific heat coefficients range from about 400 to over 700 mJ/mole Ce-K2. Crystal in this family form as CenTmIn3n+2m, where T=Rh or Ir, n=1 or 2, and m=1, with a…