Related papers: Electronic Structure of Superconducting Ba6c60

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

Very recently, the tetragonal BiOCuS was synthesized and declared as a new superconducting system with Fe-oxypnictide - related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic bands…

The charge flow from a single C60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While…

Wide and ultra-wide band gap semiconductors can provide excellent performance due to their high energy band gap, which leads to breakdown electric fields that are more than an order of magnitude higher than conventional silicon electronics.…

Layered material structures play a key role in enhancing electron-electron interactions to create correlated metallic phases that can transform into unconventional superconducting states. The quasi-two-dimensional electronic properties of…

The compression of SH$_2$ and its subsequent decomposition to SH$_3$, presumably in a cubic Im$\overline{3}$m structure, has lead to the discovery of conventional superconductivity with the highest measured and confirmed $T_c$ to date, 203…

We present a comparison of electronic structure of MgB2 and TaB2, the two new superconductors, as well as VB2, calculated using full-potential, density- functional-based methods in P6/mmm crystal structure. Our results, described in terms…

We found superconductivity in CaSb$_2$ with the transition temperature of 1.7 K by means of electrical-resistivity, magnetic-susceptibility, and specific-heat measurements. This material crystallizes in a nonsymmorphic structure and is…

Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…

Band structures of pressure-induced CeNiGe3 and exotic BCS-like YNiGe3 superconductors have been calculated employing the full-potential local-orbital code. Both the local density approximation (LDA) and LDA+U treatment of the…

Bulk superconductivity has been discovered in Tl_{0.6}Bi_{2}Te_{3}, which is derived from the topological insulator Bi2Te3. The superconducting volume fraction of up to 95% (determined from specific heat) with Tc of 2.28 K was observed. The…

A new Cr-based quasi-one-dimensional superconductor Na2Cr3As3 was synthesized by an ion-exchange method in sodium naphthalenide solution. The crystals are thread-like and the structure was analyzed by X-ray diffraction with a…

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…

Superconductivity in materials whose crystal structure lacks inversion symmetry is a prime candidate for unconventional superconductivity. A new noncentrosymmetric compound Zr$_{3}$Ir crystallizes in a tetragonal $ \alpha $-V$_{3} $S…

Superconductivity and its underlying mechanisms are one of the most active research fields in condensed-matter physics. An important question is how to enhance the transition temperature $T_{\rm c}$ of a superconductor. In this respect, the…

Using density functional theory calculations, we establish that the half-metallicity of bulk Ba2FeReO6 survives down to 1 nm thickness in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111) directions. The confinement…

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…

The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly…

The electronic band structures of the new superconducting (with T_c up to 7.7K) ternary silicides M(A_{0.5}Si_{0.5})_2 (M= Ca, Sr, Ba; A= Al, Ga) in the AlB_2-type structure have been investigated using the full-potential LMTO method. The…

Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…