Search results for "Band structure"
showing 10 items of 215 documents
Semiconducting half-Heusler and LiGaGe structure type compounds
2009
Compounds with LiAlSi (half-Heusler) and LiGaGe structure types have been investigated by means of band structure calculations. The LiAlSi structure type is known as the half-Heusler structure type, whereas LiGaGe is a closely related hexagonal variant. A remarkable feature of some XYZ half-Heusler compounds with 8 and 18 valence electrons is, that despite being composed of only metallic elements, they are semiconductors. More than 100 semiconducting compounds within these structure types are known. LiGaGe compounds have an additional degree of freedom, namely the degree of puckering of the layers. These compounds can become semiconducting at a certain degree of puckering. Half-metallic beh…
Interaction strength and shape difference for the h9/2 and h11/2 configurations in163Tm
1991
The strongly shape driving πh9/2[541]l/2− configuration with α=+1/2 exhibits some anomalous, and so far unexplained, features concerning the crossing frequency, ħωc, the aligned angular momentum, ix, and interaction strength, at the alignment of the first pair of i13/2 quasineutrons in several odd-Z rare earth-nuclei. The h9/2[541]1/2− and h11/2[523]7/2− bands have been studied in the stably deformed rare-earth nucleus163Tm to investigate these features. A difference in band crossing frequency of ∼ 80 keV between the two bands is found. Rotational bands built on these two configurations have been found to cross in the spin range I=25/2–29/2 ħ. Theγ-decay pattern between the two bands is est…
Effect of Confinement and Coulomb Interactions on the Electronic Structure of the (111) LaAlO3/SrTiO3 Interface
2023
A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO3/SrTiO3 interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation by means of an iterative method. In addition to the effect of the confinement, local Hubbard electron–electron terms are included at the mean-field level within a fully self-consistent procedure. The calculation carefully describes how the two-dimensional electron gas arises from the quantum confinement of electrons near the interface due to the band bending potential. The resulting electronic sub-bands and Fermi surfaces show full agreement with the electronic structure de…
Ab initio structural and electronic band-structure study of MgSe
2015
We present a careful and detailed ab initio study of the crystal structure and electronic band structure of different crystalline phases of MgSe. Calculations were performed using the full-potential linear augmented plane wave method. To determine the crystal phase of the ground state of MgSe, we computed the total energy as a function of volume for the rock-salt, zinc-blende, wurtzite, and NiAs phases. From the optimized volume, and by using the Birch–Murnaghan equation of state the lattice parameters , the bulk moduli, and its first pressure derivative () for the different phases of MgSe were found. In our calculations, we have used the local density approach for the exchange–correlation …
Ti2Sn3: A Novel Binary Intermetallic Phase, Prepared by Chemical Transport at Intermediate Temperature
2000
Ti2Sn3 was obtained by chemical transport using iodine as the transport agent in a sealed quartz ampule at 500 °C. Its crystal structurea new type structurewas determined via single-crystal structure analysis to be orthorhombic, space group Cmca, a = 595.56(4), b = 1996.4(2), c = 702.81(5) pm, V = 835.6(1) × 106 pm3, and Z = 8. The structure can be derived from a three-dimensional condensation of a single polyhedron, which comprises a Ti atom in the center, surrounded by seven Sn and four Ti atoms forming a tri-capped square antiprism. Supporting the results of the self-consistent band structure calculations, Ti2Sn3 is a metallic p-type conductor, exhibiting Pauli paramagnetism and a specif…
Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4
2015
We studied the energetics, atomic and electronic structure of Na and K extrinsic defects in Cu2ZnSnSe4 by ab initio calculations using the HSE06 hybrid functional. Our results show that (i) among all substitutional positions, the Cu-site is the most favorable position for both Na and K. (ii) The tetrahedrally coordinated interstitial site has a lower formation energy than the octahedrally coordinated interstitial site. (iii) Based on the band structure calculations we can conclude, Se-related defects lead to the formation of defect states within the band gap.
Amorphous Ge15Te85: density functional, high-energy x-ray and neutron diffraction study
2011
The structure and electronic properties of amorphous Ge15Te85 have been studied by combining density functional (DF) simulations with high-energy x-ray and neutron diffraction measurements. Three models with 560 atoms have been constructed using reverse Monte Carlo methods constrained to (1) agree with the experimental structure factors S(Q), and have (2) energies close to the DF minimum and (3) a semiconducting band structure. The best structure is based on the melt-quenched DF structure and has a small number of Ge–Ge bonds. It shows interlocking networks of Te and GeTe with a significant fraction (22–24%) of voids (cavities). Ge occurs with both tetrahedral and 3 + 3 defective octahedral…
Photoelectron spectrum of poly(methyl-n-propylsilane): a valence band theoretical interpretation
1996
Abstract The results of a theoretical investigation of the photoelectron spectrum of poly(methyl-n-propylsilane) are reported. The simulation of the UPS spectrum has been obtained from band structure calculations performed using the valence effective Hamiltonian method (VEH). The theoretical spectrum is fully consistent with the experimental UPS spectrum, and an excellent quantitative agreement is observed when the energies of the main peaks of both spectra are compared. A complete analysis of the contributions to the main peaks, together with a detailed interpretation of all the photoemission bands observed in the experimental spectrum have also been performed.
High-pressure crystal structure, lattice vibrations, and band structure of BiSbO4
2016
The high-pressure crystal structure, lattice-vibrations HP crystal structure, lattice vibrations, and band , and electronic band structure of BiSbO4 were studied by ab initio simulations. We also performed Raman spectroscopy, infrared spectroscopy, and diffuse-reflectance measurements, as well as synchrotron powder X-ray diffraction. High-pressure X-ray diffraction measurements show that the crystal structure of BiSbO4 remains stable up to at least 70 GPa, unlike other known MTO4-type ternary oxides. These experiments also give information on the pressure dependence of the unit-cell parameters. Calculations properly describe the crystal structure of BiSbO4 and the changes induced by pressur…
Effect of pressure on the structural properties and electronic band structure of GaSe
2007
The structural properties of GaSe have been investigated up to 38 GPa by monochromatic X-ray diffraction. The onset of the phase transition from the e-GaSe to a disordered NaCi-type structural motif is observed near 21 GPa. Using the experimentally determined lattice parameters of the layered e-phase as input, constrained ab-initio total energy calculations were performed in order to optimize the internal structural parameters at different pressures. The results obtained for the nearest-neighbor Ga-Se distance agree with those derived from recent EXAFS measurements. In addition, information is obtained on the changes of Ga-Ga and Se-Se bond lengths which were not accessible to a direct expe…