Search results for "ELECTRONIC STRUCTURE"
showing 10 items of 722 documents
Electronic transport properties of electron- and hole-doped semiconductingC1bHeusler compounds:NiTi1−xMxSn(M=Sc,V)
2010
The substitutional series of Heusler compounds ${\text{NiTi}}_{1\ensuremath{-}x}{M}_{x}\text{Sn}$ (where $M=\text{Sc},\text{V}$ and $0lx\ensuremath{\le}0.2$) were synthesized and investigated with respect to their electronic structure and transport properties. The results show the possibility to create $n$-type and $p$-type thermoelectrics within one Heusler compound. The electronic structure and transport properties were calculated by all-electron ab initio methods and compared to the measurements. Hard x-ray photoelectron spectroscopy was carried out and the results are compared to the calculated electronic structure. Pure NiTiSn exhibits massive ``in gap'' states containing about 0.1 ele…
First-principles calculations of perovskite thin films
2002
Abstract The results of the electronic structure calculations for different surface terminations of SrTiO3 (1 0 0) perovskite thin films are discussed. These calculations are based on ab initio Hartree–Fock method with a posteriori electron correlation corrections and density functional theory with a number of different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane-wave local density approximation and classical shell model calculations. Calculated considerable increase of the Ti–O chemical bond covalency nearby the surface is confirmed by experimental data. We predict also the band-gap reduction, espe…
Electronic and crystallographic structure, hard x-ray photoemission, and mechanical and transport properties of the half-metallic Heusler compound Co…
2011
This work reports on the electronic and crystalline structure and the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co${}_{2}$MnGe. The crystalline structure was examined in detail by extended x-ray absorption fine-structure spectroscopy and anomalous x-ray diffraction. The compound exhibits a well-ordered $L{2}_{1}$ structure as is typical for Heusler compounds with 2:1:1 stoichiometry. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab initiocalculations. Transport measurements and hard x-ray photoelectron spectroscopy were performed t…
Rational design of new materials for spintronics: Co2FeZ (Z=Al, Ga, Si, Ge)
2008
Spintronic is a multidisciplinary field and a new research area. New materials must be found for satisfying the different types of demands. The search for stable half-metallic ferromagnets and ferromagnetic semiconductors with Curie temperatures higher than room temperature is still a challenge for solid state scientists. A general understanding of how structures are related to properties is a necessary prerequisite for material design. Computational simulations are an important tool for a rational design of new materials. The new developments in this new field are reported from the point of view of material scientists. The development of magnetic Heusler compounds specifically designed as …
Electronic properties of *-oriented thin films
2007
Abstract To perform high precision measurements of the transport anisotropy, epitaxial, a *-oriented thin films of UPd 2 Al 3 have been prepared on LaAlO 3 (1 1 0) substrates. The critical temperature T c ≈ 1.75 K and the upper critical field B c 2 ≈ 3 T are comparable to typical bulk values. In contrast to UNi 2 Al 3 , we observed only a weak anisotropy in directional resistivity measurements, especially no dependence of the superconducting transition temperature on the direction of the applied current. Hall effect measurements show two characteristic minima at T = 16 K ≈ T N and T ≈ 6 K , which corresponds to features seen in earlier measurements on c *-oriented films.
Electronic, structural, and magnetic properties of the half-metallic ferromagnetic quaternary Heusler compounds CoFeMnZ(Z=Al, Ga, Si, Ge)
2011
The quaternary intermetallic Heusler compounds CoFeMn$Z$ ($Z=\text{Al}$, Ga, Si, or Ge) with $1:1:1:1$ stoichiometry were predicted to exhibit half-metallic ferromagnetism by ab initio electronic structure calculations. The compounds were synthesized using an arc-melting technique and the crystal structures were analyzed using x-ray powder diffraction. The electronic properties were investigated using hard x-ray photoelectron spectroscopy. The low-temperature magnetic moments, as determined from magnetization measurements, follow the Slater-Pauling rule, confirming the proposed high spin polarizations. All compounds have high Curie temperatures, allowing for applications at room temperature…
Tuning the carrier concentration for thermoelectrical application in the quaternary Heusler compound Co2TiAl(1−x)Six
2010
The family of half-metallic ferromagnets Co2TiZ exhibits exceptional transport properties. The investigated compounds Co2TiAl(1−x)Six (x = 0.25, 0.5, 0.75) show Curie temperatures (TCs) that vary between 250 and 350 K, depending on the composition. Above TC the Seebeck coefficient remains constant. This makes them promising candidates for thermoelectric devices such as thermocouples with a tunable working range. The electrical resistivity data show an anomaly at TC which is attributed to changes in the electronic structure and therefore in the carrier concentration.
High-pressure structural, lattice dynamics, and electronic properties of beryllium aluminate studied from first-principles theory
2021
Abstract The present work reports the complete study of structural, vibrational, mechanical, and electronic properties of BeAl2O4 (known as Chrysoberyl) using first-principles computing methods. The calculated ground-state properties agree quite well with previous experiments. The computed phonon dispersion curves do not show imaginary frequencies confirming the dynamical stability. In addition, the calculated elastic constants also ensure the mechanical stability through fulfillment of mechanical stability criteria. Apart from that, the theoretically determined phonon frequencies agree quite well with previous Raman and infrared experiments at ambient conditions. Various thermodynamic prop…
Observation of quantized subband states and evidence for surface electron accumulation in CdO from angle-resolved photoemission spectroscopy
2008
The electronic structure of well-ordered single-crystal thin films of CdO100 has been studied using angleresolved photoemission spectroscopy. Quantized electron subbands are observed above the valence-band maximum. The existence of these states provides evidence of an intrinsic electron accumulation space-charge layer near the CdO surface, an interpretation supported by coupled Poisson-Schrodinger calculations. The origin of the accumulation layer result is discussed in terms of the bulk band structure of CdO calculated using quasiparticle-corrected density-functional theory, which reveals that the conduction-band minimum at the Brillouin-zone center lies below the charge neutrality level.
Electronic Shell Structure and the Crystal Field Splitting in Simple Metals Clusters
1991
An upper limit for the number of atoms in metal clusters capable of exhibiting electronic shell structure has been estimated by comparing the energy difference between the highest occupied and the lowest unoccupied state with the crystal field splitting. The former is obtained by solving the Schrodinger equation for a spherical potential well with hard walls while the latter is obtained from the band structure of the solid. The results indicate that shell structures may persist in clusters containing as many as a million atoms.