相关论文: Optimizing the tight-binding parametrization of th…

We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…

Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…

The superconducting state of the newly discovered superconductor K$_2$Cr$_3$As$_3$ with a quasi-one-dimensional crystal structure ($T_{\bf c}\sim$ 6 K) has been investigated by using magnetization and muon-spin relaxation or rotation…

We show using density functional calculations that quasi-one-dimensional K2Mo3As3, which is closely related to the K2Cr3As3 and has very similar superconducting properties, is not close to magnetism and has conventional s-wave…

Quasi one dimensional materials provide a compelling platform where reduced dimensionality stabilizes intertwined topological and superconducting phases. Here we report superconductivity in a new Bi based quasi 1D compound, PtPb3Bi, which…

Within the framework of the Charge Density Wave Quantum Critical Point (CDW-QCP) scenario for high-T_c superconductors (HTCS), we introduce a model for tight-binding electrons coupled to quasi-critical fluctuations. In the normal state our…

We derive numerical tight-binding hopping parameters to describe conduction-band dispersion in arbitrary orientational phases of $A_3$C$_{60}$. The parameters are obtained by direct Fourier inversion of the spectra from self-consistent…

We present a robust tight-binding description, based on the Slater-Koster formalism, of the band structure of H$_3$S in the {\em Im}$\bar{3}${\em m} structure, stable in the range of pressure $P = 180-220$ GPa. We show that the interatomic…

We construct minimum effective models to investigate the pairing symmetry in the newly discovered quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$. We show that a minimum three-band model based on the $d_{z^2}$, $d_{xy}$ and…

We report density functional theory calculations for Mo$_3$S$_7$(dmit)$_3$. We derive an ab initio tight-binding model from overlaps of Wannier orbitals; finding a layered model with interlayer hopping terms $\sim3/4$ the size of the…

The electronic structure of quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$ is studied through systematic first-principles calculations. The ground state of K$_2$Cr$_3$As$_3$ is paramagnetic but very close to a ferromagnetic…

The superconducting ground state of the newly discovered superconductor Cs$_2$Cr$_3$As$_3$ with a quasi-one-dimensional crystal structure ($T_{\bf c}\sim$ 2.1(1) K) has been investigated using magnetization and muon-spin relaxation or…

Despite the wealth of experimental data on the Fe-pnictide compounds of the KFe2As2-type, K = Ba, Ca, or Sr, the main theoretical work based on multiorbital tight-binding models has been restricted so far to the study of the related 1111…

A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands…

The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…

Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…

The recent discovery of superconductivity in the quasi-one-dimensional compound K$_2$Cr$_3$As$_3$, which consists of double-walled tubes of [(Cr$_3$As$_3$)$^{2-}]^\infty$ that run along the c axis, has attracted immediate attention as a…

Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…

We study a twisted Hubbard tube modeling the [CrAs] structure of quasi-one-dimensional superconductors A2Cr3As3 (A = K, Rb, Cs). The molecular-orbital bands emerging from the quasi-degenerate atomic orbitals are exactly solved. An effective…

Motivated by the experimental detection of superconductivity in the low-carrier density half-Heusler compound YPtBi, we study the pairing instabilities of three-dimensional strongly spin-orbit coupled semimetals with a quadratic band…