相关论文: Optical and electronic properties in ferroelectric…
La-doped ASnO3 (A = Ba, Sr) have great potential as advanced transparent oxide semiconductors due to their large optical bandgap and relatively high electron mobility. The bandgap of Ba1-xSrxSnO3 solid solution increases from 3.2 eV…
We have investigated the optoelectronic and thermoelectric properties of hexagonal antiperovskites Ba$_3$DN (D = Sb, Bi) using DFT calculations. The calculated equilibrium lattice parameters of both compounds are in good agreement with the…
FeGa3 is a well known d-p hybridization induced intermetallic bandgap semiconductor. In this work, we present the experimental and theoretical results on the effect of Al substitution in FeGa3, obtained by x-ray diffraction (XRD),…
We present a study of the electronic and optical bandgap in layered TiS3, an almost unexplored semiconductor that has attracted recent attention because of its large carrier mobility and inplane anisotropic properties, to determine its…
A theoretical study of Al(1-x)Ga(x)N, based on full-potential linearized augmented plane wave method, is used to investigate the variations in the bandgap, optical properties and non-linear behavior of the compound with the variation of Ga…
Structural, electronic and optical properties of Cd1-xSrxO (0 \leq x \leq 1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on x. The bond between Cd and O is…
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…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Antiperovskite derivatives have emerged as promising candidates for optoelectronic applications. However, due to the significant computational cost, their excitonic and polaronic properties remain underexplored despite being critical for…
The bowing of the energy of the three lowest band-to-band transitions in $\beta$-(Al$_{x}$Ga$_{1-x}$)$_2$O$_3$ alloys was resolved using a combined density functional theory (DFT) and generalized spectroscopic ellipsometry (GSE) approach.…
This work involves the local structural investigation of the samples using Extended X-ray Absorption Spectra (EXAFS) analysis to investigate structural changes due to the Ca and Mn-modified BaTiO3. TEM investigation of the crystal structure…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
The influence of Ga incorporation into cubic In$_2$O$_3$ on the electronic and vibrational properties is discussed for (In$_{1-x}$,Ga$_x$)$_2$O$_3$ alloy films grown by molecular beam epitaxy. Using spectroscopic ellipsometry, a linear…
The neutron powder diffraction, specific heat, thermal conductivity, and Raman scattering measurements were presented to study the interplays of lattice, phonons and electrons of the Sr-doping Ba1-xSrxSnO3 (x was less than or equal to 0.1).…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
The polycrystalline samples of LaGa1-xFexO3 have been prepared by standard solid state reaction route. The phase purity of the prepared samples is confirmed by powder xray diffraction experiments followed by Rietveld analysis. It has been…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
In this work, we investigate and compare the electronic structures of SrTiO3 and KTaO3 under ultraviolet (UV) light induced electron doping. Using angle-resolved photoemission spectroscopy (ARPES), the evolution of the surface electronic…
Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…