Related papers: Structural and Electronic Properties of Ta2O5 with…

The electronic structure of BaTi2As2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by angle-resolved photoemission spectroscopy. The electronic structure shows multi-orbital nature and…

Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…

Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…

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…

A new modification of KOs2O6, the representative of a new structural type (Pearson symbol aP18, a=5.5668(1)A, b=6.4519(2)A, c=7.2356(2)A, space group P-1, no.2) was synthesized employing high pressure technique. Its structure was determined…

SrRh2As2 exhibits structural phase transitions reminiscent to those of BaFe2As2, but crystallizes with three polymorphs derived from the tetragonal ThCr2Si2-type structure. The structure of \alpha-SrRh2As2 is monoclinic with a = 421.2(1)…

We present a study of the thermodynamic and physical properties of Ta5Si3 compounds by means of density functional theory based calculations. Among the three different structures (D8m, D8l, D88), the D8l structure (Cr5B3-prototype) is the…

Single crystalline Tl2Ba2Ca2Cu3O10 was studied using electronic Raman scattering. The renormalization of the scattering continuum was investigated as a function of the scattering geometry to determine the superconducting energy gap…

First-principle FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related layered phases, namely, quaternary oxyarsenides LaZnAsO and YZnAsO. These…

We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…

We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…

We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…

We report electronic structure calculations for Ta$_2$PdS$_5$, which is a layered superconductor containing heavy elements and displaying an upper critical field, $H_{c2}(0)$, $\sim$3 times higher than the estimated Pauli limit. We show…

We report structural, magnetization, electrical resistivity and nuclear- and electron spin resonance data of the complex transition metal oxide In_2VO_5 in which structurally well-defined V-O chains are realized. An itinerant character of…

A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…

We present a detailed temperature and frequency dependence of the optical conductivity measured on clean high quality single crystals of URu$_{2}$Si$_{2}$ of $ac$- and $ab$-plane surfaces. Our data demonstrate the itinerant character of the…

First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and…

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 AV_nO_{2n+1} mixed valence compounds (n=1, A=Na) are classified as dimerized layered system with strongly interacting d-electrons of vanadium ions. The derived band gaps, energy dispersion relations and density of electronic states are…

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…