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Phase-transforming ferroelectric materials are widely used in energy harvesting and conversion devices. However, the functionality of these devices is significantly impeded by electrical leakage at high temperatures. In this study, we…
Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition…
In the iron-based superconductors, understanding the relation between superconductivity and electronic structure upon doping is crucial for exploring the pairing mechanism. Recently it was found that in iron selenide (FeSe), enhanced…
The surface conductivity of hydrogen-terminated diamond is a topic of great interest from both scientific and technological perspectives. This is primarily due to the fact that the conductivity is exceptionally high without the need for…
We consider the electronic transport properties of phosphorus (P) doped silicon nanowires (SiNWs). By combining ab initio density functional theory (DFT) calculations with a recursive Green's function method, we calculate the conductance…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
Electronic transport in highly doped but still insulating silicon at low temperatures is dominated by hopping between localized states; it serves as a model system of a disordered solid for which the electronic interaction can be…
We discuss the character of states near the Fermi level in Mn doped GaAs, as revealed by a survey of dc transport and optical studies over a wide range of Mn concentrations. A thermally activated valence band contribution to dc transport, a…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
We performed density functional theory (DFT)+$U$ and dynamical mean field theory (DMFT) calculations with continuous time quantum Monte Carlo impurity solver to investigate the electronic properties of V$_2$O$_5$ and Li$_x$V$_2$O$_5$ ($x$ =…
Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…
We report the success in introducing Mn into (Li1-xFex)OHFe1-ySe superconducting crystals by applying two different hydrothermal routes, ion exchange (1-Step) and ion release/introduction (2-Step). The micro-region x-ray diffraction and…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
The Rietveld refinement of the polycrystalline powders of 1% Fe and Mn-doped (Na0.5Bi0.5)0.94Ba0.06Ti0.98V0.02O3 at the Ti-site confirmed a single rhombohedral (R3c) phase. The bandgap, (Eg) was affected by the anti-phase octahedral tilt…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
Though the effects of metal dopants on the electrostructural transition of rutile VO$_2$ have been studied for many decades, there is still no consensus explanation for the observed trends. A major challenge has been to separate the impact…
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of hydrogen vacancies with positive charge (with respect to…
Recent experiments on electron- or hole-doped SrTiO$_{3}$ have revealed a hitherto unknown form of superconductivity, where the Fermi energy of the paired electrons is much lower than the energies of the bosonic excitations thought to be…