相关论文: Structure optimization effects on the electronic p…
We present for the first time the band structure calculation of $Bi_2Sr_2Ca_2Cu_3O_{10}$ compound in the tetragonal structure (space group $I4/mmm$). We used the Local Density Approximation (LDA) as in the Wien2k code. We analyze in detail…
The Bi-O pockets problem, namely, the appearance in theoretical ab initio calculations of the electronic band structure of Bi-cuprates of a pocket of states at the Fermi energy ($E_F$) that is attributed to states belonging to the Bi-O…
Materials-realistic microscopic theoretical descriptions of copper-based superconductors are challenging due to their complex crystal structures combined with strong electron interactions. Here, we demonstrate how density functional theory…
Recent experimental study on Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ superconductors has revealed an unexpected quantum phase transition from superconducting state to insulatinglike state under pressure [Zhou et al., Nat. Phys. 18, 406 (2022)]. To…
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,…
Cuprate superconductors host a multitude of low-energy optical phonons. Using time- and angle-resolved photoemission spectroscopy, we study coherent phonons in Bi$_{2}$Sr$_{2}$Ca$_{0.92}$Y$_{0.08}$Cu$_{2}$O$_{8+\delta}$. Sub-meV modulations…
The electronic structures of tetragonally distorted half-Heuselr compound LaPtBi in the C1b structure are investigated in the framework of density functional theory using the full potential linearized augmented plane with local spin density…
We present results of density functional theory (DFT) calculation of the structural supermodulation in BSCCO-2212 structure, and show that the supermodulation is indeed a spontaneous symmetry breaking of the nominal crystal symmetry, rather…
By means of low-temperature scanning tunneling microscopy, we report on the electronic structures of BiO and SrO planes of Bi2Sr2CuO6+{\delta} (Bi-2201) superconductor prepared by argon-ion bombardment and annealing. Depending on post…
High-resolution laser-based angle-resolved photoemission measurements have been carried out on Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi2212) and Bi$_2$Sr$_{2-x}$La$_x$CuO$_{6+\delta}$ (Bi2201) superconductors. Unexpected hybridization between…
Pb doping effect in the Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10}$ compound (Bi2223) on the structural and electronic properties were investigated, using the Local Density (LDA) and Virtual Crystal (VCA) approximations within the framework of the…
To show an optimization method of element substitution for cuprate superconductors, we investigate Fermi surface shape of TlR2A2Cu3O9 with R=La, Y, and A=Li, Na, K, Rb, Cs. We adopt the generalized gradient approximation in the…
The effects of structural supermodulation with the period $\lambda \approx26$ \AA \ along the $b$-axis of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ have been observed in photoemission studies from the early days as the presence of diffraction…
We derive photoelectron selection rules along the glide plane in orthorhombic Bi_2Sr_2CaCu_2O_{8+\delta} (Bi2212). These selection rules explain the reversed intensity behavior of the shadow and the main band of the material as a natural…
We present a Green's function based framework for modeling the scanning tunneling spectrum from the normal as well as the superconducting state of complex materials where the nature of the tunneling process$-$ i.e. the effect of the…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon…
The low-energy electronic structure of the trilayer cuprate superconductor Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ near optimal doping is investigated by angle-resolved photoemission spectroscopy. The normal state quasiparticle dispersion…
The tunneling spectra of high temperature superconductors on Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi-2212) reproducibly show a high bias structure in the form of a dip-hump at voltages higher than the gap voltage. Of central concern is…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…