相关论文: First-principles study of electronic structure of …
We have fabricated and characterized samples of the superconducting- semiconducting Bi-Pb-Sb-Sr-Ca-Cu-O/CdS composite. Nano-size particles of CdS were deposited and introduced into the porosities of the Bi-Pb-Sb-Sr-Ca-Cu-O material by the…
We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases…
In 2012, we discovered superconductivity in Bi4O4S3 and LaO1-xFxBiS2, whose crystal structures are composed of alternate stacks of a BiS2-type conduction layer and a blocking layer. Since the discovery, many related superconductors and…
In order to clarify superconducting properties of BiS$_2$-based layered superconductors LaO$_{1-x}$F$_x$BiS$_2$, we evaluate the superconducting transition temperature $T_{\rm c}$ and analyze the gap function in a weak-coupling limit on the…
We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
We have investigated the optimally doped tri-layer cuprate Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ (Bi2223) by angle-resolved photoemission spectroscopy, and observed energy bands and Fermi surfaces originated from the outer and inner…
Two Bi2201 model systems are employed to demonstrate how, beside the Cu-O \sigma-band, a second band of purely O2p\pi character can be made to cross the Fermi level owing to its sensitivity to the local crystal field. This result is…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
We describe a method for calculating, within density functional theory, the electronic structure associated with typical defects which substitute for Cu in the CuO2 planes of high-Tc superconducting materials. The focus is primarily on…
Layered Zintl compounds exhibit significant tunability of thermoelectric (TE) parameters facilitated by their multiple elemental combinations and flexibility in stacking order within the layers. In this work, the effect of stacking order on…
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 study the electronic structure and superconductivity in CuO$_2$ monolayer grown recently on $d$-wave cuprate superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$. Density functional theory calculations indicate significant charge transfer…
An intuitive chemical perspective on the LK-99 material is outlined and supported by DFT calculations. A hidden flat Lead band that exhibits instability toward charge density wave formation is exposed. Electron transfer between Lead…
Angle-resolved photoelectron spectroscopy is used for a detailed study of the electronic structure of the topological insulator Bi2Se3. Nominally stoichiometric and calcium-doped samples were investigated. The pristine surface shows the…
Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional…
We measured the Fermi surface (FS), band dispersion and superconducting gap in LuNi2B2C using Angle Resolved Photoemission Spectroscopy. Experimental data were compared with the tight-binding version of the Linear Muffin-Tin Orbital (LMTO)…
Electron-boson coupling plays a key role in superconductivity for many systems. However, in copper-based high-temperature ($T_c$) superconductors, its relation to superconductivity remains controversial despite strong spectroscopic…
By paying special attention to the fact that the doped holes induce deformation of CuO6 octahedrons (or CuO5 pyramids) in cuprate superconductors, we develop a non-rigid band theory treating doping-induced alterations of energy-band…
In conventional BCS superconductors, the quantum condensation of superconducting electron pairs is understood as a Fermi surface (FS) instability, in which the low-energy electrons are paired by attractive interactions. Whether this…