The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic phase of vanadium dioxide are presented. In addition, the insulating phase is investigated for the first time. The density functional calculations allow for a consistent understanding of all three phases. In the rutile phase metallic conductivity is carried by metal orbitals, which fall into the one‐dimensional band, and the isotropically dispersing bands. Hybridization of both types of bands is weak. In the phase splitting of the band due to metal‐metal dimerization and upshift of the bands due to increased p‐d overlap lead to an effective separation of both types of bands. Despite incomplete opening of the optical band gap due to the shortcomings of the local density approximation, the metal‐insulator transition can be understood as a Peierls‐like instability of the band in an embedding background of electrons. In the phase, the metal‐insulator transition arises as a combined embedded Peierls‐like and antiferromagnetic instability. The results for VO2 fit into the general scenario of an instability of the rutile‐type transition‐metal dioxides at the beginning of the d series towards dimerization or antiferromagnetic ordering within the characteristic metal chains. This scenario was successfully applied before to MoO2 and NbO2. In the compounds, the and bands can be completely separated, which leads to the observed metal‐insulator transitions. 相似文献
Measurements of fluctuations of plasma potential and electron temperature in a toroidal magnetized plasma is carried out by applying a cylindrical probe with insulating end plugs oriented parallel to the B‐field in conjunction with another cylindrical probe oriented perpendicularly. Coherency and cross‐phase between and are estimated, and typically have values close to 0.6 and π respectively. Power‐law spectra are found for frequencies well above the poloidal rotation frequency with spectral index typically around 4.0 for and around 2.5 for . The density gradient is above the threshold for flute interchange instability, and the results are consistent with theory and global numerical simulations of this plasma. 相似文献
Monte‐Carlo simulations predict that a local correlated disorder is responsible for many of the novel transport and magnetic properties of colossal magnetoresistance (CMR) materials such as manganites. One important prediction of these models is that the resistivity at the metal–insulator transition (MIT) in manganites depends strongly on the correlated quenched disorder. However, experimental confirmation has been challenging since it is difficult to control the amount of disorder in these compounds. We carried out experiments on Sm0.55Sr0.45MnO3, a prototypical CMR manganite with a sharp MIT, whereby the oxygen‐related disorder is systematically enhanced by low temperature thermal activation. We observe dramatic changes in the temperature dependence of resistivity at the MIT as the amount of quenched disorder is increased, occurring in a manner that is in agreement with theoretical predictions.
The intrinsic lattice thermal conductivity of MoS2 is an important aspect in the design of MoS2‐based nanoelectronic devices. We investigate the lattice dynamics properties of MoS2 by first‐principle calculations. The intrinsic thermal conductivity of single‐layer MoS2 is calculated using the Boltzmann transport equation for phonons. The obtained thermal conductivity agrees well with the measurements. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. The size dependence of thermal conductivity is investigated as well.
Transport properties of the charge ordering compound
β-Na0.33V2O5 are studied in the temperature range from 30 K to 300 K using
current driven DC conductivity experiments. It is found that below
the metal-insulator transition temperature (
) this
material shows a nonlinear charge density modulation behavior. The
observed conductivity is discussed in terms of a classical domain
model for charge density modulation transport. 相似文献
The crystallization process of mechanically alloyed Fe75Zr25 metallic glasses is investigated by means of both thermo‐magnetization and in situ neutron powder thermo‐diffraction experiments in the temperature range 300–1073 K. It was found that the crystallization takes place in a two‐step process, involving firstly the appearance of metastable Fe and Fe2Zr crystalline phases between 880 K and 980 K, and a subsequent polymorphic transformation into Fe3Zr above 980 K. These findings explain the anomalous magnetization vs. temperature behaviour on heating–cooling cycles.
We show that an electric field appears in one layer of a bi-layer semiconductor system when a temperature gradient is applied in the other one. This trans-layer Seebeck effect exists on account of the inter-layer long-range electron–electron scattering and represents a generalization of the Coulomb drag phenomenon, defined as the mutual friction of two electron systems, to thermal perturbations. An effective thermopower coefficient αD is calculated within the random-phase approximation for the Coulomb interaction. At low temperature, αD is found to be directly proportional to the electron–electron scattering rate in 2D, . 相似文献
We calculate the dynamical conductivity of a disordered charged Bose condensate in two dimensions with a long-range random potential due to charged impurities with a large spacer width . Analytical results for the frequency-dependent conductivity for weak disorder are derived. For strong disorder the frequency-dependent conductivity is given in terms of a transcendental equation. The disorder-induced transition from a superfluid phase to an insulator phase is discussed. The density-density relaxation function and the screening properties of the disordered Bose gas are calculated. Experimental results for high-Tc superconductors are discussed. 相似文献