Search results for "Band structure"
showing 10 items of 215 documents
Acoustically tunable photonic structures based on microcavity polaritons
2006
Abstract The interaction between surface acoustic waves (SAWs) with (Al,Ga)As microcavity polaritons results in the formation of a dynamic optical superlattice with folded light dispersion and energy stop bands when the lower polariton branch is predominantly of photonic character. For small detunings between the excitonic and optical cavity resonances, the SAW bleaches the polariton resonances through the efficient dissociation of the excitons by its piezoelectric field.
Specific features of the electronic structure of III–VI layered semiconductors: recent results on structural and optical measurements under pressure …
2003
In this paper we review some recent results on the electronic structure of III-VI layered semiconductors and its dependence under pressure, stressing the specific features that differentiate their behaviour from that of tetrahedrally coordinated semiconductors. We will focus on several unexpected results that have led to changes in the image that was currently accepted a few years ago. Intralayer bond angles change under pressure and the layer thickness remains virtually constant or increases. As a consequence, models based in intra- and inter-layer deformation potentials fail in explaining the low pressure nonlinearity of the band gap. Numerical-atomic-orbital/density-functional-theory ele…
New BEDT-TTF/[Fe(C5O5)3]3- Hybrid System: Synthesis, Crystal Structure, and Physical Properties of a Chirality-Induced α Phase and a Novel Magnetic …
2007
The paramagnetic and chiral anion [Fe(C5O5)3]3- (C5O52-=croconate) has been combined with the organic donor BEDT-TTF (=ET=bis(ethylenedithio)tetrathiafulvalene) to synthesize a novel paramagnetic semiconductor with the first chirality-induced alpha phase, alpha-(BEDT-TTF)5[Fe(C5O5)3].5H2O (1), and one of the few known paramagnetic molecular metals, beta-(BEDT-TTF)5[Fe(C5O5)3].C6H5CN (2). Both compounds present layers of BEDT-TTF molecules, with the alpha or beta packing modes, alternating with layers containing the high-spin S=5/2 Fe(III) anions and solvent molecules. In the alpha phase, the alternation of the chiral [Fe(C5O5)3]3- anions along the direction perpendicular to the BEDT-TTF cha…
Effects of Nid-levels on the electronic band structure of NixCd1-xO semiconducting alloys
2017
NixCd1-xO has a ∼3 eV band edge offset and bandgap varying from 2.2 to 3.6 eV, which is potentially important for transparent electronic and photovoltaic applications. We present a systematic study of the electronic band structure of NixCd1-xO alloys across the composition range. Ion irradiation of alloy samples leads to a saturation of the electron concentration associated with pinning of the Fermi level (EF) at the Fermi stabilization energy, the common energy reference located at 4.9 eV below the vacuum level. The composition dependence of the pinned EF allows determination of the conduction band minimum (CBM) energy relative to the vacuum level. The unusually strong deviation of the CBM…
Ab initio electronic band structure calculation of InP in the wurtzite phase
2011
Abstract We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a = 0.4150 nm , c = 0.6912 nm , and an internal parameter u = 0.371 , showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actu…
Effect of Pressure on Direct Optical Transitions of ?-InSe
2000
We have investigated the effect of hydrostatic pressure on direct optical transitions of the layered semiconductor γ-InSe by photoreflectance (PR) spectroscopy (T = 300 K). In addition, electroreflectance (ER) measurements were performed at ambient pressure. Six structures are resolved in the ER spectra in the energy range from 1.1 to 3.6 eV. The pressure dependence of four of these structures was determined by PR spectroscopy for pressures up to 8 GPa. In order to assign the features observed above the fundamental gap we have carried out band structure calculations for InSe at ambient pressure using a full-potential linear augmented plane wave method. Based on calculated band gap deformati…
Experimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectrics
2016
The ScN- and CrN-based transition-metal nitrides have recently emerged as a novel and unexpected class of materials for thermoelectrics. These materials constitute well-defined model systems for investigating mixing thermodynamics, phase stability, and band structure aiming for property tailoring. Here, we demonstrate an approach to tailor their thermoelectric properties by solid solutions. The trends in mixing thermodynamics and densities-of-states (DOS) of rocksalt-Cr1-xScxN solid solutions (0 ≤ x ≤ 1) are investigated by first-principles calculations, and Cr1-xScxN thin films are synthesized by magnetron sputtering. Pure CrN exhibits a high power factor, 1.7 × 10−3 W m−1 K−2 at 720 K, en…
Magnetic and Electronic Properties ofRENiBi (RE = Pr, Sm, Gd-Tm, Lu) Compounds
2008
Resistivity and magnetic measurements were used to examine the ternary rare earth compounds RENiBi (RE = Pr, Sm, Gd-Tm, Lu). These compounds order antiferromagnetically with TN below 16 K (RE = Pr, Sm, Gd-Tm) or are paramagnetic (LuNiBi). For some of these compounds a metal–insulator transition was found. The metal–insulator transition temperature depends strongly on the preparation conditions. Both the magnetic ground states and the resistance behavior are in good agreement with electronic band structure calculations.
Quantum Monte Carlo study of insulating state in NaV2O5
2003
Abstract Quantum Monte Carlo (QMC) methods are being increasingly used as complements to Hartree–Fock (HF) methods for computing the electronic structure of molecules and materials. We investigate the nature of the insulating state driven by electronic correlations in the ladder compound NaV 2 O 5 ; considered as a quarter-filled system. We use an extended Hubbard model (EHM) to study the role of on-site and inter-site Coulomb interaction. It is found that the insulating state in the charge-disordered phase of this compound take origin from the transfer of spectral density and dynamical fluctuations. Our calculation allows us also, to understand the origin of the insulating states above T C…
Structure and Properties of GdAuSn and the GdAuSn/MnAuSn System
2006
The crystal structure of GdAuSn was refined by means of single crystal X-ray diffraction. Band structure calculations based on the structural data confirmed the antiferromagnetic ground state and the metallic behaviour of GdAuSn. 119mSn, 155Gd and 197Au Mossbauer spectroscopic studies were used to verify the values of the hyperfine parameters that were given by the band structure calculations. Band structure calculations of MnAuSn confirmed that this half-Heusler compound belongs to the family of half-metallic ferromagnets. Magnetic susceptibility, conductivity and Mossbauer studies were used to characterize granular material based on the half-Heusler ferromagnet MnAuSn in the antiferromagn…