相关论文: Electronic Structure of a Single-Component Molecul…
Dirac electrons in a single-component molecular conductor [Pd(dddt)$_2$] under pressure have been examined using a tight-binding model which consists of HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular…
Using a tight-binding model, we theoretically examine the anisotropic conductivity of the nodal line semimetal of a three-dimensional Dirac electron in a single-component molecular conductor [Pd(dddt)$_2$], which consists of four molecules…
We examine an effect of acoustic phonon scattering on an electric conductivity of single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous…
Using first-principles density-functional theory calculations, we obtain the non-coplanar nodal loop for a single-component molecular conductor [Pd(dddt)$_2$] consisting of HOMO and LUMO with different parity. Focusing on two typical Dirac…
By deriving a tight-binding model, we demonstrate a mechanism of forming a nodal line of Dirac points in a single-component molecular conductor [Pt(dmtd)$_2$] [Zhou {\it et al.}, Chem. Commun. {\bfseries 55}, 3327 (2019)], consisting of…
Dirac electrons, which have been found in the single-component molecular conductor [Pd(dddt)_2] under pressure, are examined by calculating the conductivity and resistivity in terms of a tight-binding model for several pressures of P GPa,…
Motivated by the recent discovery of Dirac nodal line in the single-component molecular conductor [Pt(dmdt)$_{2}$], we propose a three-orbital tight-binding model based on the Wannier fitting of the first-principles calculation, and address…
We re-examine the band structure of the stripe charge ordered state of $\alpha$-(BEDT-TTF)$_2$I$_3$ under pressure by using an extended Hubbard model within the Hartree mean-field theory. By increasing pressure, we find a topological…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
We predict from DFT based electronic structure calculations that a monolayer made up of Carbon and Arsenic atoms, with a chemical composition (CAs3) forms an energetically and dynamically stable system. The optimized geometry of the…
We report the synthesis via an indium flux method of a novel single-crystalline compound Rh3In3.4Ge3.6 that belongs to the cubic Ir3Ge7 structure type. In Rh3In3.4Ge3.6, the In and Ge atoms choose to preferentially occupy, respectively, the…
We elucidate the transport properties and electronic structures of distorted rutile-type WO2. Electrical resistivity and Hall effect measurements of high-quality single crystals revealed the transport property characteristics of topological…
We employed first-principles density-functional theory (DFT) calculations to characterize Dirac electrons in quasi-two-dimensional molecular conductor $\alpha$-(BETS)$_2$I$_3$ [= $\alpha$-(BEDT-TSeF)$_2$I$_3$] at a low temperature of 30K.…
We investigated the precise crystal structures and electronic states in a quasi-two-dimensional molecular conductor ${\alpha}$-(BETS)$_2$I$_3$ at ambient pressure. The electronic resistivity of this molecular solid shows metal-to-insulator…
We theoretically study intrinsic superconductivity in doped Dirac semimetals. Dirac semimetals host bulk Dirac points, which are formed by doubly degenerate bands, so the Hamiltonian is described by a $4 \times 4$ matrix and six types of…
The quasi-two-dimensional molecular semimetallic conductor $\alpha$-STF$_2$I$_3$ is isostructural with $\alpha$-ET$_2$I$_3$.The latter possesses a unique band structure showing a zero-gap state with Dirac cones under high pressure, whereas…
Condensed matter systems in low dimensions exhibit emergent physics that does not exist in three dimensions. When electrons are confined to one dimension (1D), some significant electronic states appear, such as charge density wave,…
The Dirac electron in the organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ under pressure is analyzed using a tight-binding model with nearest-neighbor transfer energies and four molecules per unit cell. By noting that the Dirac point between…
Correlated Dirac semimetal phases emerge in lightly doped (Tb- or La-doped) Mott insulator Sr$_2$IrO$_4$, where a d-wave symmetry-breaking order underlying a pseudogap plays a crucial role in determining the nature of Dirac degeneracy,…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…