Related papers: Ab initio Hartree-Fock with electronic correlation…
This paper presents a brief review on the reported anisotropic properties of MgB2, in the superconducting state (e.g. upper critical field Hc2, field penetration depth, coherence length, energy gap) as well as in the normal state (e.g.,…
We demonstrate that the variation of the Andreev reflection with applied magnetic field provides a direct means of comparing the properties of MgB2 with the theory for a dirty two-band superconductor, and we find good agreement between the…
Possible candidates for the Mg2B3Ox nanostructures observed in bulk of polycrystalline MgB2 (Ref.1) have been studied using a combination of Z-contrast imaging, electron energy loss spectroscopy (EELS) and first-principles calculations. The…
The Nambu-Gorkov generalized Hartree-Fock theory of superconductivity is further generalized to treat simultaneously two kinds of correlations: the correlations that lead to superconductivity, as well as the correlations that produce the…
The remarkable field dependence of the electronic thermal conductivity observed in MgB_2 can be explained as a consequence of multi-gap superconductivity. A key point is that for moderately clean samples, the mean free path becomes…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We report variation of lattice structure in diborides (AB2) with different A atoms to identify the special case of MgB2 showing high Tc superconductivity. High purity MgB2 (Tc~39 K) has been prepared by direct reaction of the elements and…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
We performed an extensive investigation on the correlations among superconductivity, structural instability and band filling in Nb1-xB2 materials. Structural measurements reveal that a notable phase transformation occurs at x=0.2,…
Electron transport properties of few-electron open quantum dots within the spin-restricted Hartree-Fock approximation are studied. The self-consistent numerical calculations were performed for a whole device, including the semi-infinite…
First-principles calculations were performed to investigate electronic and elastic properties of the newly discovered 7.5K superconductor: layered Nb2InC. As a result, electronic bands, total and site-projected l- decomposed DOS at the…
Using the numerical unrestricted Hartree-Fock approach, we study the ground state of a two-orbital model describing newly discovered FeAs-based superconductors. We observe the competition of a $(0, \pi)$ mode spin-density wave and the…
We have carried out detailed high resolution ARPES measurements and band structure calculations to study the electronic structure of CaMnSb$_{2}$. The observed Fermi surface mainly consists of one hole pocket around ${\Gamma}$ point and one…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
The basic magnetic and electronic properties of most binary compounds have been well known for decades. Therefore the recent announcement of superconductivity at 39 K in the simple binary ceramic compound MgB2 is surprising. This compound,…
Electronic Raman scattering studies on MgB2 single crystals as a function of excitation and polarization have revealed three distinct superconducting features: a clean gap below 37 cm-1 and two coherence peaks at 109 cm-1 and 78 cm-1 which…
We calculate the energy band structure for electrons in an external periodic potential combined with a perpendicular magnetic field. Electron-electron interactions are included within a Hartree approximation. The calculated energy spectra…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…