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The diffusion of substrate material into absorbing layer and oxidation of metal substrate or cermet metal nanoparticles at high temperatures are known as inevitable problems of the solar selective absorbers. In this study, we consider the…
BaPd2As2 belongs to 122 pnictide group, famous for exhibiting superconductivity at high temperatures and other electronic correlations. Unlike the 122 iron arsenides, BaPd2As2 exhibits superconductivity at low temperature when realized in…
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…
A notable characteristic of PbTaSe$_2$, a prototypical noncentrosymmetric (NCS) superconductor, is that its superconductivity can be modulated through a structural transition under hydrostatic pressure [Phys. Rev. B 95, 224508 (2017)]. Here…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
We report here investigations on the instability in luminescence of bare (TOPO-stabilized) and CdS- capped CdSe particles under infrared radiation. During photo-thermal annealing the formation of oxide layers on the surfaces of the…
The recent identification of strongly bound excitons in room temperature anatase TiO$_2$ single crystals and nanoparticles underscores the importance of bulk many-body effects in samples used for applications. Here, for the first time, we…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Si doped ZnO has been reported to be a better conductor than pure ZnO. It is reported that carrier density increases and hence conductivity increases. However, the effect on optical transmission is yet not clear until our recent report [1].…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
Doping of a Mott insulator gives rise to a wide variety of exotic emergent states, from high-temperature superconductivity to charge, spin, and orbital orders. The physics underpinning their evolution is, however, poorly understood. A major…
The electric conductivity of Dirac electrons in the organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ [BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene] under pressure has been examined using a two-dimensional tight-binding (TB) model with…
The dependence of the structure of a phospholipid layer (DSPC and SOPC) adsorbed on a hydrosol substrate on the concentration of NaOH in a solution of 5-nm silica particles has been studied by X-ray reflectrometry with the use of…
A measurement method of constant-current-discharging voltage decay is established to characterize the band bending effect in the heterojunction of conducting glass/TiO2 for typical dye-sensitized solar cells. Furthermore, a dark-state…
CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop adsorption sites of CO, finding that the bridge site is…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
Low energy electron diffraction (LEED) experiments, LEED simulations and finite slab density functional calculations are combined to study the cleavage surface of Co doped BaFe_{2-x}Co_{x}As_{2} (x = 0.1, 0.17). We demonstrate that the…
Electrostatics plays a key role in biomolecular assembly. Oppositely charged biomolecules, for instance, can co-assembled into functional units, such as DNA and histone proteins into nucleosomes and actin-binding protein complexes into…
We study theoretically the optical response of the surface states of a topological insulator, especially the generation of helicity-dependent direct current by circularly polarized light. Interestingly, the dominant current, due to an…
We discuss how tensorial observables, available in photoelectron angular distributions resulting from interaction between isotropic chiral samples and cross polarized $\omega$-$2\omega$ bichromatic fields, allow for chiral discrimination…