Related papers: Electronic structure of the c(4 x 2) reconstructed…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Quasicrystals possess long-range order but lack the translational symmetry of crystalline solids. In solid state physics, periodicity is one of the fundamental properties that prescribes the electronic band structure in crystals. In the…
We use angle-resolved photoemission spectroscopy to study twinned and detwinned iron pnictide compound NaFeAs. Distinct signatures of electronic reconstruction are observed to occur at the structural (TS) and magnetic (TSDW) transitions. At…
The electronic structure of quasi-one-dimensional superconductor K$_2$Cr$_3$As$_3$ is studied through systematic first-principles calculations. The ground state of K$_2$Cr$_3$As$_3$ is paramagnetic but very close to a ferromagnetic…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
We have calculated the surface stress induced on adsorption of c(2x2) overlayers of O and C, using first principles electronic structure calculations based on density functional theory within the local density approximation(LDA) and…
The energetics and the electronic structure of methylammonium lead bromine (CH3NH3PbBr3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the…
In search of the potential realization of novel normal-state phases on the surface of Sr2RuO4 - those stemming from either topological bulk properties or the interplay between spin-orbit coupling (SO) and the broken symmetry of the surface…
Soft and hard X-ray photoelectron spectroscopy (PES) has been performed for one of the heavy fermion system CeRu$_2$Si$_2$ and a $4f$-localized ferromagnet CeRu$_2$Ge$_2$ in the paramagnetic phase. The three-dimensional band structures and…
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…
The electronic structure of the iron chalcogenide superconductor FeSe_{1-x} was investigated by high- resolution angle-resolved photoemission spectroscopy (ARPES). The results were compared to DFT calculations showing some significant…
We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material…
The electronic and energetic properties of the elementary building block, i.e. a five-membered atom ring (pentagon), of the Ge(110) surface was studied by scanning tunneling microscopy and spectroscopy at room temperature. The Ge(110)…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Whether or not epitaxially grown superconducting films have the same bulk-like superconducting properties is an important concern. We report the structure and the electronic properties of epitaxially grown Ba(Fe1-xCox)2As2 films using…
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
The electronic structure of Sb(110) is studied by angle-resolved photoemission spectroscopy and first-principle calculations, revealing several electronic surface states in the projected bulk band gaps around the Fermi energy. The…
The results of investigations of intercalated compounds Cr_xTiSe_2 and Co_xTiSe_2 by X-ray photoelectron spectroscopy (XPS) and X-ray emission spectroscopy (XES) are presented. The data obtained are compared with theoretical results of…
The electronic structures of the ferromagnetic superconductors $\mathrm{UGe}_2$ and $\mathrm{UCoGe}$ in the paramagnetic phase were studied by angle-resolved photoelectron spectroscopy using soft X-rays ($h\nu =400-500$). The quasi-particle…
We investigate the influence of slab thickness on the electronic structure of the Si(100)-p(2x2) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab…