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21.
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range interaction for which full Hartree-Fock can easily be computed as a benchmark. The model allows to shed some light on the balance between orthonormality of the involved states and energy variance. 相似文献
22.
D. Meyer W. Nolting 《The European Physical Journal B - Condensed Matter and Complex Systems》2000,18(3):385-395
We compare different approximation schemes for investigating ferromagnetism in the periodic Anderson model. The use of several
approximations allows for a detailed analysis of the implications of the respective methods, and also of the mechanisms driving
the ferromagnetic transition. For the Kondo limit, our results confirm a previously proposed mechanism leading to ferromagnetic
order, namely an RKKY exchange mediated via the formation of Kondo screening clouds in the conduction band. The contrary case is found in the intermediate-valence regime.
Here, the bandshift correction ensuring a correct high-energy expansion of the self-energy is essential. Inclusion of damping
effects reduces stability of the ferromagnetic phase.
Received 5 June 2000 and Received in final form 3 August 2000 相似文献
23.
A. Alsaad A. Ahmad 《The European Physical Journal B - Condensed Matter and Complex Systems》2006,54(2):151-156
First-principles calculations are performed to compute the e33
piezoelectric coefficients of GaN, ScN and (ScxGa1-xN) alloys
exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest
neighbors (i.e., the ground state exhibits a phase that is five-fold
coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a
ground-state that is four-fold coordinated). The magnitude of e33 in
the Sc-deficient ideally ordered (Sc0.25Ga0.75N) is found to be larger
than the magnitude of the corresponding e33 coefficients resulting from
the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e33 coefficients of the Sc-rich
ordered (Sc0.75Ga0.25N) is found to be negligibly small. In addition, e33
piezoelectric coefficients in ordered (Sc0.5Ga0.5N) exhibit quite
large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and
ferroelectric alloys. The microscopic origins for this huge enhancement in
the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role
of each atom are revealed and discussed. 相似文献
24.
磁性随机存储器(MRAM)和集成磁(Integrated Magnetic)产品供应商Everspin科技公司,近日推出了高容量16Mb MRAM产品. 相似文献
25.
We have investigated the photoluminescence (PL) property of porous anodic alumina membranes (PAAMs) formed on bulk Al foils in 0.3 M sulfuric acid. Different from that from the PAAMs formed in oxalic acid, the obtained PL spectra show two emission bands which have different origins. One centered at ∼465 nm (α-band) weakens its intensity in the PAAM annealed in O2 and is thus attributed to optical transition in oxygen vacancies. The other in the blue (β-band) redshifts with increasing excitation wavelength. On the basis of spectral examinations and analyses, we ascribe the β-band to radiative recombination of carriers in the isolated hydroxyl groups at the surface of the pore wall, whereas the photogeneration of carriers takes place in oxygen vacancies in the pore wall. This work improves the understanding of the light-emitting property of the PAAMs formed in sulfuric and oxalic acid. 相似文献
26.
Young-Gui Yoon Bernd G. Pfrommer Steven G. Louie Andrew Canning 《Solid State Communications》2004,131(1):15-19
We present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. We explore the effects of environment on the chemical shifts in selected glycine geometries ranging from the crystalline phase to completely isolated molecules. In the crystalline and dilute molecular limits, the calculated distinct NMR chemical shifts are attributed to intermolecular hydrogen-bonds and dipole electric field effects, respectively. 相似文献
27.
The electronic band structure of YbRhSn has been calculated using
the self-consistent full potential nonorthogonal local orbital minimum
basis scheme based on the density functional theory. We investigated
the electronic structure with the spin-orbit interaction and on-site
Coulomb potential for the Yb-derived 4f orbitals to obtain the correct
ground state of YbRhSn.
The exchange interaction between local f electrons and conduction
electrons play an important role in the heavy fermion characters of them.
The fully relativistic band structure scheme
shows that spin-orbit coupling splits the 4f states
into two manifolds, the 4f7/2 and the 4f5/2 multiplet. 相似文献
28.
Shao-Rui Sun 《Solid State Communications》2006,138(9):476-479
The DOS (density of states) and the optical properties of HgS under high pressure are studied with the first-principle computations. The change of the imaginary part, ε2(ω), of the dielectric function shows that HgS tends to metallization with increasing pressure, and this well agrees with the band gap calculations and the conductivities measurement results in the previous work. Under the pressures below 15 GPa, ε2(ω) is relatively anisotropic and tends to be more anisotropic with increasing pressure; while under the pressures above 15 GPa, the anisotropy decreases and finally becomes almost absolutely isotropic after the phase transition. The behavior of ε2(ω) is strongly related to the structure change in the cinnabar to rocksalt phase transition process under high pressure. 相似文献
29.
The structure, lattice dynamics and electronic band structure of Ni43.75Fe6.25Ti50 were obtained using ab initio calculations. The phonon dispersion relations and phonon density of states were calculated using the direct method. The stability of Ni50−xFexTi50 structure for x=0.0, 6.25, 12.5, 25 has been investigated and shown that the orthorhombic structure is the most stable phase for x=25. 相似文献
30.
Photoluminescence (PL) of anodic alumina membranes (AAMs) with ordered nanopore arrays fabricated in oxalic acid has been investigated under different annealing temperatures. The PL intensity firstly increases, and at 500 °C reaches a maximum value, then decreases. The structural transition from amorphous to γ-Al2O3 in AAMs has been confirmed by X-ray diffraction. Thermogravimetric analysis results and electron paramagnetic resonance measurements revealed that the PL band of alumina membranes could be attributed to the oxygen-related defect centers (F+ centers) rather than the luminescent centers transformed from oxalic impurities. 相似文献