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We argue, based on band structure calculations and Eliashberg theory, that the observed decrease of $T_c$ of Al and C doped MgB$_2$ samples can be understood mainly in terms of a band filling effect due to the electron doping by Al and C. A…

Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…

Effect of Ti doping on the electrical transport and magnetic properties of layered Na0.8Co1-xTixO2 compounds has been investigated. The lattice parameters a and c increase with x. A minor amount of Ti doping results in a metal-insulator…

\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $\alpha$-Li$ _{3}$N. Our calculations show that bulk Li$ _{3} $N is a non-magnetic…

This work investigates how site-specific doping can enhance the thermoelectric performance of tetragonal Cu$_{2}$S using Density functional Theory and Projected Atomic Orbital Framework for Electronic Transport. We address the gap in…

The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature…

La1-xCaxMnO3+delta and La1-xNaxMnO3+delta samples with well defined cation molecularity and oxygen contents are analyzed with XRPD, electrical conductivity, electron paramagnetic resonance and static magnetization measurements. Point…

Metalorganic chemical vapor deposition (MOCVD) of GaN layers doped with Mg atoms to the recognized optimum level of [Mg] $\sim2 \times 10^{19}$ cm$^{-3}$ has been performed. In a sequence of MOCVD runs, operational conditions, including…

We carried out a comprehensive crystal structure characterization of Ti-doped lithium ruthenate (Li$_2$Ti$_x$Ru$_{1-x}$O$_3$), to investigate the effect of Ti-doping on the structural phase transition. Experimental tools sensitive to the…

The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…

Substitutional doping with transition metals is carried out in the Lepidocrocite phase - the stable monolayer geometry of TiO$_2$, using density functional theory (DFT) methods. The doping is carried out at the differently coordinated O…

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…

Using an effective one-band Hubbard model with disorder, we consider magnetic states of the correlated oxide interfaces, where effective hole self-doping and a magnetially ordered state emerge due to electronic and ionic reconstructions. By…

The effect of Fe doping in the Mn site on the magnetic, transport and structural properties of polycrystalline La1/2Ca1/2MnO3 was studied. Doping with low Fe concentration (< 10%) strongly affects electrical transport and magnetization.…

We have measured small-amplitude rf penetration depth $\lambda(H,T)$ in pure and C, Li and (Li+C) doped single crystals of MgB$_2$. The effect of doping on the critical temperature T$_c$ and on the upper critical field H$_{c2}$ was found to…

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…

The defect induced chemical expansion in acceptor-doped barium zirconate is investigated using density-functional theory (DFT) calculations. The two defect species involved in the hydration reaction, the +2 charged oxygen vacancy and the…

Hydrogenation is an effective way to tune material property1-5. Traditional techniques for doping hydrogen atoms into solid materials are very costly due to the need for noble metal catalysis and high-temperature/pressure annealing…

Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…

We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…