Related papers: First principles study of Si(335)-Au surface

We have studied the nature of the three-dimensional multi-band electronic structure in the twodimensional triangular lattice Ir1-xPtxTe2 (x=0.05) superconductor using angle-resolved photoemission spectroscopy (ARPES), x-ray photoemission…

The surface atomic and electronic structure after deposition of 1/3 monolayer (ML) Te on Cu(111) was determined using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy and spectroscopy (STM/STS),…

We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…

After the significant discovery of the hole-doped nickelate compound Nd$_{0.8}$Sr$_{0.2}$NiO$_2$, an analysis of the electronic structure, orbital components, Fermi surfaces and band topology could be helpful to understand the mechanism of…

Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…

The electronic band structure and Fermi surface of ZrTe_3 was precisely determined by linearly polarized angle-resolved photoelectron spectroscopy. Several bands and a large part of the Fermi surface are found to be split by 100-200 meV…

The properties of Cu$_{x}$TiSe$_{2}$ are studied by band structure calculation based on the density functional theory for supercells. The density-of-states (DOS) for $x$=0 has a sharply raising shoulder in the neighborhood of the Fermi…

The oxidation of {\alpha}-Ti(0001) surface was studied using density functional theory. In order to enhance the oxidation resistance, we substituted Ti atoms with Si atoms in Ti(0001) surface. We observe that Si prefers to segregate at the…

The shape of the Fermi surface, and the cyclotron effective mass of the kagome magnet GdV6Sn6 charge carriers are investigated using de Haas van Alphen (dHvA) oscillations measurements and electronic band structure calculations. The…

The electronic structure of the transparent semiconductor In2O3 has been studied by angle resolved photoemission spectroscopy upon deposition of metallic indium and also tin on the surface of the semiconductor. By deposition of metallic…

Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for…

Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we…

First principles electronic structure calculations of A-15 type Nb$_3$X (X = Al, Ga, In, Ge and Sn) compounds are performed at ambient and high pressures. Mechanical stability is confirmed in all the compounds both at ambient as well as…

Transmission electron microscopy (TEM) study on morphological changes in gold nanostructures deposited on Si (100) upon annealing under different vacuum conditions has been reported. Au thin films of thickness ~2.0 nm were deposited under…

We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…

We have carried out $^{125}$Te nuclear magnetic resonance (NMR) in a wide temperature range of 1.5 -- 300 K to investigate electronic properties of Ge$_{50}$Te$_{50}$, Ag$_{2}$Ge$_{48}$Te$_{50}$ and Sb$_{2}$Ge$_{48}$Te$_{50}$ from a…

Fe-based superconductors have drawn much attention during the last decade due to the finding of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity & magnetism. Extensive study of the…

The spin texture of the metallic two-dimensional electron system (root3 x root3)-Au/Ge(111) is revealed by fully three-dimensional spin-resolved photoemission, as well as by density functional calculations. The large hexagonal Fermi…

The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…

The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…