Related papers: Structure and optical properties of high light out…
Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…
Our ability to efficiently detect and generate far-infrared (i.e., terahertz) radiation is vital in areas spanning from biomedical imaging to interstellar spectroscopy. Despite decades of intense research, bridging the terahertz gap between…
Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and Appropriately Normed (SCAN) density functional. In this…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes…
Distributed Bragg reflectors (DBRs) are one of the basic photonic structures used to define microcavities for fundamental light-matter coupling studies, as well as to optimize performance of optoelectronic and photonic devices, e.g., lasers…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman…
Co-doping of Ce-doped LaBr$_3$ with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism that rationalizes of this enhancement that on the basis of…
Prompted by intriguing events observed in certain particle-physics searches for rare events, we study light and acoustic emission simultaneously in some inorganic scintillators subject to mechanical stress. We observe mechanoluminescence in…
We investigate the physical state of HI absorbing gas at low redshift (z = 0.25) using a subset of cosmological, hydrodynamic simulations from the OWLS project, focusing in particular on broad (b_HI > 40 km/s) HI Lyman-Alpha absorbers…
There is rising interest in organic scintillators with low scattering length for future neutrino detectors. Therefore, a new scintillator system was developed based on admixtures of paraffin wax in linear alkyl benzene. The transparency and…
We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…
Optical anisotropy and nonlinearity are two tantalizingly important and enticing properties of an optical crystal. Combining these two features will have a miraculous effect. The up conversion can extend solid state laser sources to the…
The effects of chlorine (Cl) and zinc (Zn) co-doping on the electronic structure and optical properties of the zinc blende ({\gamma}) phase of copper iodide ({\gamma}-CuI) scintillator material are investigated by using first-principles…
High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…
In this report, the synthesis of high-entropy wolframite oxide (CoCuNiFeZn)$_{1-x}$Ga$_x$WO$_4$ through standard solid-state route followed by spark plasma sintering (SPS) and their structural, microstructural, and thermoelectric properties…
One-dimensional (1D) organic metal halide hybrids exhibit strongly anisotropic optical properties, highly efficient light emission, and large Stokes shift, holding promises for novel photodetection and lighting applications. However, the…
A heterostructure of Ba$_{1-x}$Sr$_x$TiO$_3$/La$_{1.1}$Sr$_{0.9}$NiO$_3$ /SrTiO$_3$ has been analysed by magnetic sector secondary ion mass spectrometry (SIMS). The stoichiometry parameter $x$ of the top layer was made varying continuously…