We have investigated the influence of the oxygen vacancy on the linear and nonlinear optical properties and the microscopic first hyperpol of asymmetric Pb7O(OH)3(CO3)3(BO3). The O-vacancy reduces the energy gap and changes the energy band gap from indirect to direct.

The appearance of vacancy defects could produce appropriate magnetic moment in graphene and the sensitivity to absorb atoms/molecules also increases with this. In this direction, a DFT study of embedding V and Nb atom in graphene containing monovacancies (MV) and divacancies (DV) i...

Comprehensive spin-polarized calculations were performed for the recently synthesized antiferromagnetic CaCoSO single crystal based on the full-potential method plus Hubbard Hamiltonian. The experimental lattice parameters of the CaCoSO single crystal were optimized and the experimental atomic positions were&#x...

Exploration of the structure–property correlation of fluorocarbon materials has received much interest over recent years due to their extremely strong nonlinear optical (NLO) responses (13.6 times that of KH2PO4(KDP)), good ultraviolet (UV) cutoff (<200 nm) with better mechanical and chemical ...

The electronic and optical properties of pentagonal B2C monolayer are investigated by means of the first principles calculations in the framework of the density functional theory. The cohesive energy consideration confirmers the good stability of the B2C nanostructure in this phase.

We explored the influence of the inclusion of spin polarization on the energy band gap of bRbSm(MoO4)2. Calculations explored that the appearance of Sm-4f states at the conduction band minimum (CBM) of the spin-up case causes a significant influence on ground state properties of&#x...

The thermoelectric properties of the spin-polarized half-metallic ferromagnetic CsTe and RbSe compounds are investigated based on the calculated spin-polarized electronic band structures. The calculated spin-polarized electronic band structures show that both compounds exhibit a half-metallic gap of about ...

The thermoelectric properties of the (001) n-type 6.5STO/1.5LAO interface were investigated by means of the all-electron full-potential method based on the semi-classical Boltzmann theory. Calculations show that the n-type 6.5STO/1.5LAO interface exhibits non-zero density of states at the Fermi&#...

The spin-polarized second harmonic generation (SHG) of the recently synthesized CaCoSO single crystal is performed based on the calculated electronic band structure. The calculation reveals that the spin-up (↑) channel of CaCoSO possesses a direct energy gap (Γv-Γc) of about 2.187 eV, 1...

Electronic structure and optical properties of the dilute boron-bismide quaternary BxGa1−xAs1−yBiy alloys have been investigated from first-principles

Metal-free graphitic carbon nitride (g-C3N4) shows tremendous potentials in energy and environmentaldomains. Nonetheless, amelioration on the crystal configuration, electronic structure and microstructureof g-C3N4for high-performing visible-light photocatalysis is still challenging and anticipated

Cs2Pb (MoO4)2 crystals were prepared by crystallization from their own melt, and the crystal structure has been studied in detail. At 296 K, the molybdate crystallizes in the low temperature α-form and has a monoclinic palmierite-related superstructure (space group C2/m, a = 2.1375...

The microstructure and sliding wear properties of Co-Cr-Walloy (Stellite 6) coatings were studied in the dependence on the deposition technology. The HVOF as-sprayed, laser remelted HVOF sprayed and laser clad coatings were evaluated by SEM, XRD and ASTM G-133 reciprocating slidingwear test....

Some recent papers doubt the originality of Sˇesta´k–Berggren equation even though it received until today as many as 785 citation responses. The SB equation is thus thoroughly analyzed and weighed against individual geometrical models and rivalry proposals. Moreover, the SB equation is ...

New polyamic acids with -A-B-A-C- type periodic sequence of monomeric units (A derived from a diamine, B from benzophenone-3,30,4,40-tetracarboxylic dianhydride, and C from benzene-1,2,4,5-tetracarboxylic dianhydride) are prepared and transformed into polyimide membranes that are examined by various methods...

Geopolymer composite has been synthesized at room temperature by mixing metakaolin, potassium silica solution and ceramic grog based on sintered schistous clay. Ceramic aggregate has been added in an amount from 250 to 325% of metakaolin weight. In this study, standard sieve analysis,&#...

The paper compares photoelectrocatalytic activity and selectivity of nanocrystalline anatase dominated by {110}, {101}, and {001} faces in photo(electro)catalytic water splitting. Although the anodic half-reaction of water splittingoxygen evolutiondominates the overall photoelectrochemical behavior of the photoexcited&...

The contribution deals with transparent conductive oxides based on ZnO, which were prepared by Pulsed Laser Deposition (PLD) and their different properties are compared in the scope of the applied ablating lasers: (1) a solid state Nd:YAG laser working at third harmonic generation ...

The objective of this study is to provide an overview over the ethical issues relevant to the assessment, implementation, and use of smart-glasses. The purpose of the overview is to facilitate deliberation, decision making, and the formation of knowledge and norms for this emerging...