Related papers: Comment on Structural Stability and Electronic Str…

Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

Electronic structures of Zn$_{1-x}$Co$_x$O have been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Co 3d states are found to lie near the top of the O $2p$ valence band, with a peak around…

We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…

Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…

We study the electronic structure near impurities in the one-dimensional chains of YBa$_2$Cu$_3$O$_{6+x}$. Assuming chain superconductivity below $T_c$ due to a proximity coupling, we show that only a magnetic impurity induces resonance…

The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…

The argument of physical dimension/units is applied to electrical switched circuits, making the topic of the nonlinearity of such circuits simpler. This approach is seen against the background of a more general outlook (IEEE CAS MAG, III,…

In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…

Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…

The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…

Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…

The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…

The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we examine the stability of Li ions intercalated in a CsPbI$_3$…

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…

First-principles density-functional theory calculations were carried out to assess how incremental unit-cell charging alters the electronic behavior of SLSiN (single-layer Si$_3$N$_4$). The net charge per cell was systematically tuned from…

The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…

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…

Amongst the iron-based superconductors, LiFeAs is unrivalled in the simplicity of its crystal structure and phase diagram. However, our understanding of this canonical compound suffers from conflict between mutually incompatible…

We report the electronic structure of the iron-chalcogenide superconductor, Fe1.04(Te0.66Se0.34), obtained with high resolution angle-resolved photoemission spectroscopy and density functional calculations. In photoemission measurements,…