Related papers: Ba_{2}TeO as an optoelectronic material: First-pri…
Innovative new materials are consistently emerging as electrode candidates from lithium-ion battery research, promising high energy densities and high-rate capabilities. Understanding potential structural changes, morphology evolution,…
Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO$_2$, hence an accurate theoretical description of the electronic and optical properties of doped TiO$_2$ is of both…
We report on optical properties of reduced BaTiO3-d at different doping levels including insulating and metallic samples. In all the samples, including metallic one, we observe structural phase transitions from the changes in the…
A comparative study of the electrical and optical properties has been done on 3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) powder and its corresponding pellets, with doping concentration $x= 0.05$. The…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
Semiconducting transition metal dichalcogenides (TMDs) have emerged as materials that can be used to realize two-dimensional (2D) crystals possessing rather unique transport and optical properties. Most research has so far focused on sulfur…
The electronic structure and optical absorption spectrum of V^{0} and V^{-} center in MgO are investigated using first-principles calculations based on density functional theory. It is demonstrated that the configuration with distortion is…
We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
We present the crystal structure and low temperature electronic transport properties of the intermetallic commonly known as BeB_2. In contrast to the much simpler AlB_2-type structure of the 39K superconductor MgB_2, BeB_2 forms a complex…
PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…
Density functional plus dynamical mean field calculations are used to show that in transition metal oxides, rotational and tilting (GdFeO$_3$-type) distortions of the ideal cubic perovskite structure produce a multiplicity of low-energy…
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…
PtBi$_2$ is a polymorphic system with interesting electronic properties. Here we report optimized crystal growth and structural characterization of pyrite-type and trigonal modification of PtBi$_2$. Selected area electron diffraction, X-ray…
We propose a systematic approach to obtain various forms of insulating titanium oxynitrides Ti$_{n}$N$_{2}$O$_{2n-3}$ and we conduct a detailed study on its $n=2$ case, Ti$_{2}$N$_{2}$O. We study the energetics and the electronic structures…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
The detailed optical properties have been determined for the iron-based materials $A$Fe$_2$As$_2$, where $A=\,$Ca, Sr, and Ba, for light polarized in the iron-arsenic ($a-b$) planes over a wide frequency range, above and below the magnetic…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…