Related papers: Electronic structure calculations for PrFe4P12 fil…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
The filled-skutterudite compound CeRu$_4$Sb$_{12}$ shows a pseudo-gap structure in the optical conductivity spectra similar to the Kondo insulators, but metallic behavior below 80 K. The resistivity shows a large peak at 80 K, and the…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
Following the identification of the pi bond in graphene, in this work, a pi bond constructed through side-to-side overlap of half-filled 6pz orbitals was observed in a non-carbon crystal of Pb1-xSnxSe (x=0.34) (PSS), a prototype topological…
Recently, above-room temperature superconductivity was reported in the Cu doped lead apatite Pb$_{10-x}$Cu$_x$(PO4)$_6$O, dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4…
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out by means of density functional theory. The calculated…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…
We investigated the electronic structures of the two-dimensional layered perovskite Sr$_{2}$\textit{M}O$_{4}$ (\textit{M}=4\textit{d} Ru, 4\textit{d} Rh, and 5\textit{d} Ir) using optical spectroscopy and polarization-dependent O…
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 electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and…
The layered transition metal chalcogenides have been a fertile land in solid state physics for many decades. Various MX2-type transition metal dichalcogenides, such as WTe2, IrTe2, and MoS2, have triggered great attention recently, either…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
A multiband empirical tight-binding model for group-III-nitride semiconductors with a wurtzite structure has been developed and applied to both bulk systems and embedded quantum dots. As a minimal basis set we assume one s-orbital and three…
The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…
The nature of multiple electronic orders in skutterudite PrFe_4P_{12} is discussed on the basis of a model with antiferro-quadrupole (AFQ) interaction of \Gamma_3 symmetry. The high-field phase can be reproduced qualitatively provided (i)…
The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon…