Related papers: Electronic structure, linear, nonlinear optical su…

We examine the interdependence of structural and electronic properties of two substituted pyrene crystals by means of combined spectroscopic probes and density-functional theory calculations. One derivative features n-hexyl side groups,…

We present the c-axis optical reflectance measurement on single crystals of BaFe$_2$As$_2$ and SrFe$_2$As$_2$, the parent compounds of FeAs based superconductors. Different from the ab-plane optical response where two distinct energy gaps…

To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…

Indium Sulphide (InS) single crystals are successfully grown by In flux. Single crystal X-ray diffraction shows orthorhombic structure of Pnnm space group. Ellipsometry measurements performed on the (010) oriented crystal exhibit low…

Semimetallic tungsten ditelluride (WTe2) displays an extremely large non-saturating magnetoresistance (XMR), which is the subject of intense interest. This phenomenon is thought to arise from the combination of perfect n-p charge…

If magnetic semiconductors are ever to find wide application in real spintronic devices, their magnetic and electronic properties will require tailoring in much the same way that band gaps are engineered in conventional semiconductors.…

We study the electronic structure of Ta2NiSe5 in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ta L3 edge. We also investigate the electronic properties of Ta2NiSe5 within the…

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…

The crystal structure of the superconductor FeSe0.44Te0.56 was redetermined by high-resolution X-ray single crystal diffraction at 173 K (anti-PbO-type, P4/nmm, a=3.7996(2), c=5.9895(6) A, R1=0.022, wR2=0.041, 173 F^2). Significantly…

The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and…

A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials.…

When a crystal becomes thinner and thinner to the atomic level, peculiar phenomena discretely depending on its layer-numbers (n) start to appear. The symmetry and wave functions strongly reflect the layer-numbers and stacking order, which…

Structural and electronic properties of the alpha- and gamma-phases of cerium sesquisulfide, Ce2S3, are examined by first-principles calculations using the GGA+U extension of density functional theory. The strongly correlated f-electrons of…

We report the growth of single crystals of SrCu2As2, SrCu2Sb2, SrCu2(As{0.84}Sb{0.16})2 and BaCu2Sb2 using the self-flux technique and their structural, magnetic, thermal and transport properties that were investigated by powder x-ray…

Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron…

Birefringence ($\Delta n$) is the dependence of the refractive index of a material on the polarization of light travelling through it. Birefringent materials are used as polarizers, waveplates, and for novel light-matter coupling. While…

The full potential linearized augmented plane wave (FLAPW) method was used to study the crystal structure and electronic structure properties of PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band structure and…

High quality WSe2 films have been grown on bilayer graphene (BLG) with layer-by-layer control of thickness using molecular beam epitaxy (MBE). The combination of angle-resolved photoemission (ARPES), scanning tunneling…