相关论文: Dielectric function of CuBr$_\mathrm{x}$I$_{1-\mat…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of states (VDOS) of amorphous alumina (am-Al$_2$O$_3$). In…
We apply a generalized model for the determination and analysis of the dielectric function of optically anisotropic materials with colour dispersion to phonon modes and show that it can also be generalized to excitonic polarizabilities and…
A resonant inelastic x-ray scattering study of the electronic structure of the semiconductor cuprous oxide, $\rm Cu_2O$, is reported. When the incident x-ray energy is tuned to the Cu K-absorption edge, large enhancements of the spectral…
Chemical composition is the primary factor that determines the electronic band structure and thus also influences the optical properties of plasmonic ceramics including nitrides and oxides. In this work, the optical and plasmonic properties…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
The reflectivity of single-crystalline CoO has been studied by optical spectroscopy for wave numbers ranging from 100 to 28,000\wn and for temperatures 8 $< T <$ 325 K\@. A splitting of the cubic IR-active phonon mode on passing the…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
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…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
Dielectric barrier discharges (DBDs) are commonly used to generate cold plasmas at atmospheric pressure. Whatever their configuration (tubular or planar), the presence of a dielectric barrier is mandatory to prevent too much charge build up…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
Energy spectra both of the conduction and valence bands of the HgTe quantum wells with a width close to the Dirac point were studied experimentally. Simultaneous analysis of the Shubnikov-de Haas oscillations and Hall effect over a wide…
The theory of inter-spin-subband electric dipole spin resonance in transition metal dichalcogenide heterobilayers is proposed. Our symmetry analysis demonstrates that, in contrast to monolayers, the reduced symmetry of heterobilayers…
First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…
We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in the ABINIT electronic structure package within the…