相关论文: Structure Stability and Electronic Property for Al…

We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…

We performed a combined angle-resolved photoemission spectroscopy and scanning tunneling microscopy study of the electronic structure of electron-doped Ca$_{0.83}$La$_{0.17}$Fe$_2$As$_2$. A surface reconstruction associated with the…

Low energy electron diffraction (LEED) experiments, LEED simulations and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe_{2-x}Co_{x}As_{2} (x = 0.1, 0.17). We demonstrate that the…

The structure of an Al(111)3x3-Si surface was examined by combining data from positron diffraction and core-level photoemission spectroscopy. Analysis of the diffraction rocking curves indicated that the overlayer had a flat honeycomb…

We investigate the adsorption of a Ni monolayer on the $\beta$-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC…

We investigate topological properties of Bi$_{1-x}$Sb$_{x}$ bilayers in the (111) plane using entanglement measures. Electronic structures are studied using multi-orbital tight-binding model, with structural stability confirmed through…

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…

We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

We present electronic band structure of Ag$_5$Pb$_2$O$_6$ with layered hexagonal structure containing one-dimensional chains and two-dimensional Kagom\'{e} layers of silver. A half-filled conduction band shows extremely simple, single…

In the heavy fermion materials, the characteristic energy scales of many exotic strongly correlated phenomena (Kondo effect, magnetic order, superconductivity, etc.) are at milli-electron-volt order, implying that the heavy fermion…

Si(111) and Ge(111) surface formation energies were calculated using density functional theory for various biaxial strain states ranging from -0.04 to 0.04, and for a wide set of experimentally observed surface reconstructions: 3x3, 5x5,…

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…

The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3 ) is studied. Using first-principles methods, we investigate the atomic and electronic structure of cubic ({\alpha}) and orthorhombic ({\gamma}) CsPbI3 .…

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1,…

The ability to construct 2D systems, beyond materials natural formation, enriches the search and control capability of new phenomena. For instance, the synthesis of topological lattices of vacancies on metal surfaces through scanning…

The 2D layer Green function scattering method is used to calculate the energy of surface states and resonances at Gamma-bar for Al(111) for both below and above the vacuum level. The surface barrier potential is represented by an empirical…

The distribution of valence electrons in metals usually follows the symmetry of an ionic lattice. Modulations of this distribution often occur when those electrons are not stable with respect to a new electronic order, such as spin or…

The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…