Related papers: First-Principles Electronic Structure of Solid Pic…
We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory. We have found that the ground state of hydrocarbon-based superconductors…
Stanene, composed of tin atoms arranged in a single layer, is the tin analogue of graphene and past studies predicted it to be a topological insulator. An energy band gap (of $\sim 0.1$~eV) was obtained in previous calculations for the…
Organic materials are believed to be potential superconductor with high transition temperature (TC). Organic superconductors mainly have two families: the quasi-one dimensional (TMTSF)2X and two dimensional (BEDT-TTF)2X (Ref. 1 and 2), in…
Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible…
We performed electron energy-loss spectroscopy studies in order to get a deeper insight into the electronic properties of potassium intercalated picene, a recently discovered superconductor. A comparison of the loss function of the undoped…
First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
We performed electron energy-loss spectroscopy studies in transmission in order to obtain insight into the electronic properties of potassium intercalated coronene, a recently discovered superconductor with a rather high transition…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
We investigate the structure and physical properties of the undoped bilayer silicene through first-principles calculations and find the system is intrinsically metallic with sizable pocket Fermi surfaces. When realistic electron-electron…
Light-element compounds hold great promise of high critical temperature superconductivity judging from the theoretical perspective. Hydrogen-rich material, benzene, is such a kind of candidate but also an organic compound. A series of…
Atomic structure and electronic band structure are fundamental properties for understanding the mechanism of superconductivity. Motivated by the discovery of pressure-induced high-temperature superconductivity at 80 K in the bilayer…
Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We…
Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelvins, and a particularly low density of Cooper pairs. The…
Beyond the quasi-two-dimensional (2D) paradigm of cuprates, the role of the third dimension of the Ruddlesden-Popper bilayer nickelates is essential to decoding their superconducting mechanism. Here, using angle-resolved photoemission…
Electronic structure of a newly discovered antiperovskite superconductor MgCNi$_3$ is investigated by using the LMTO band method. The main contribution to the density of states (DOS) at the Fermi energy $E_{\rm F}$ comes from Ni 3$d$ states…
We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three…
Covellite (CuS) is the first known natural mineral superconductor. Despite its simple chemical formula, covellite exhibits a rich crystal structure at the origin of several remarkable properties. The ionic arrangement in CuS crystals leads…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…