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Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
Possibility for collectivization of acceptor states in a semiconductor, converting it to metal, is discussed within the scope of Anderson s-d hybride model. This model is generalized for multicomponent band structure and composite acceptor…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
Monovalent non-transition metals are robust Fermi liquids. They defy superconductivity even at lowest temperatures (Li is a minor exception:Tc $\approx$ 0.4 mK). However, Thapa and Pandey \cite{ThapaPandey} have recently reported signals…
The transport and optical properties of the Nb-doped Cs(V$_{1-x}$Nb$_{x}$)$_{3}$Sb$_{5}$ with x = 0.03 and 0.07 have been investigated and compared with those of the undoped CsV$_{3}$Sb$_{5}$. Upon Nb doping, the charge-density wave (CDW)…
Charge transfer between molecules and catalysts plays a critical role in determining the efficiency and yield of photo-chemical catalytic processes. In this paper, we study light-induced electron transfer between transition metal doped…
The unique surface edge states make topological insulators a primary focus among different applications. In this article, we synthesized a large single crystal of Niobium(Nb)-doped Bi2Se3 topological insulator (TI) with a formula…
Two atomic models of non-stoichiometric metal diborides M$_{1-x}$B$_2$ are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron which is placed in cation vacancy site. We have performed…
We report the results of \textit{ab initio} simulations of the electronic properties of a chain of C$_{60}$ molecules encapsulated in a boron nitride nanotube - so called BN-nanopeapod. It is demonstrated that this structure can be…
TiFe alloys are attractive compounds for solid-state stationary hydrogen storage. They can absorb hydrogen gas reversibly at near ambient temperatures and practical pressures with high volumetric capacities surpassing that of cryogenically…
We demonstrate how hybridization between a two-dimensional material and its substrate can lead to an apparent heavy doping, using the example of monolayer TaS$_2$ grown on Au(111). Combining $\textit{ab-initio}$ calculations, scanning…
Modulation of the charge carrier density in a Mott material by remote doping from a highly doped conventional band insulator is proposed to test theoretical predictions of band filling control of the Mott metal-insulator transition without…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
The realization of bulk metallic altermagnetism has remained elusive despite the growing number of candidate materials. Here, we present evidence that moderate cobalt substitution ($\sim$15%) drives the correlated narrow-gap semiconductor…
Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb3B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these…