相关论文: Work function and surface stability of tungsten-ba…

We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…

The optical properties the high-temperature superconductor La{2-x}Ba{x}CuO{4} have been measured over a wide frequency and temperature range for light polarized in the a-b planes and along the c axis. Three different Ba concentrations have…

Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…

Ba$_2$IrO$_4$ has been refined in the tetragonal $I4/mmm$ phase without octahedral rotations, and its physical properties have been interpreted in this high-symmetry structure. However, the dynamical stability of this undistorted phase has…

Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…

Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…

Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…

Thermionic emission from monolayer graphene grown on representative transition metals, Ir and Ru, is characterized by low-energy electron microscopy (LEEM). Work functions were determined from the temperature dependence of the emission…

Here, we report the full-fledged journey towards the material synthesis and characterization of few-layered/thin WSe$_2$ using sputtered W-films on SiO$_2$/Si substrates followed by electrical studies under dark and illumination conditions.…

Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…

Thermionic emission from a polycrystalline tungsten emissive cathode immersed in a magnetized plasma column is investigated experimentally and numerically. Electrical and optical measurements of the cathode temperature show a highly…

We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases…

Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…

The work function is a fundamental electronic property of a solid that varies with the facets of a crystalline surface. It is a crucial parameter in spectroscopy as well as materials design, especially for technologies such as thermionic…

A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…

A series of (1-x)[(2BaO-0,5Na2O)-1P2O5] -xNb2O5 (BNPN, x=0,41, 0,43, 0,45, 0,48) glass-ceramics based on phosphate glasses have been prepared via a controlled-crystallization route. The structure, dielectric properties, interfacial…

Linearized augmented plane wave (LAPW) calculations are performed for periodic (001) and (111) slabs of BaTiO$_3$ to understand the effects of surfaces on ferroelectric BaTiO$_3$. The (111) slab is found to be much less stable than the…

WO$_3$ is a binary 5d compound which has attracted remarkable attention due to the vast array of structural transitions that it undergoes in its bulk form. In the bulk, a wide range of electronic properties has been demonstrated, including…

The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…

We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…