相关论文: Ab initio Hartree-Fock with electronic correlation…
We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…
Recently, we have reported that a highly disordered fractal MgO/MgB2 nanocomposite exhibits bulk-like superconducting properties with isotropic pinning, showing an excellent phase-coherent capability irrespective of the low volume fraction…
We provide a comparison of accurate full potential band calculations of the Fermi surfaces areas and masses of MgB2 and ZrB2 with the de Haas-van Alphen date of Yelland et al. and Tanaka et al., respectively. The discrepancies in areas in…
We present a rigorous derivation of the orbital magnetization for interacting electrons within the self-consistent Hartree-Fock approximation. Our method also allows us to derive formulas for the orbital magnetic susceptibility. The results…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…
We synthesized single crystalline and policrystalline MgB_2 under ambient pressures. The single crystals of MgB_2 were of good quality, where the crystal structure refinements were successfully converged with R = 0.020. The specific heat of…
The electronic states near the Fermi level of recently discovered superconductor Ba$_2$CuO$_{4-\delta}$ consist primarily of the Cu $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals. We investigate the electronic correlation effect and the orbital…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
Superconductivity in hole-doped Li_xNbO_2 has been reported with T_c ~ 5 K in the range 0.45 < x < 0.8. The electronic structure is based on a two-dimensional triangular Nb lattice. The strong trigonal crystal field results in a single Nb…
In the present paper, DFT (Density Functional Theory) based first-principles methods are applied to investigate the mechanical and bonding properties of newly synthesized T2 phase superconductor Ta5GeB2 for the first time. The calculated…
The proximity effect in normal/superconductor heterostructures is an intriguing phenomenon in that the normal side takes on the properties of a superconductor with an induced gap. However, the structural and pinning properties of vortices…
Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of…
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…
Measurements of the superconducting upper critical field, H_{c2}, and critical current density, J_c, have been carried out for MgB_2 doped with Ti and/or C in order to explore the problems encountered if these dopants are used to enhance…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range…
Electronic band structure of boron-rich low-temperature superconductors UB12-like dodecaboride YB12 and CaB6-like hexaboride YB6 are investigated using the first-principle FLMTO calculations and compared with one for layered YB2 and the new…
The remarkable anharmonicity of the E_{2g} phonon in MgB_2 has been suggested in literature to play a primary role in its superconducting pairing. We investigate, by means of LDA calculations, the microscopic origin of such an anharmonicity…
Moir\'e superlattices host a rich variety of correlated topological states, including interaction-driven integer and fractional Chern insulators. A common approach to study interacting ground states at integer fillings is the Hartree-Fock…