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1.
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 pd 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   

2.
We review the construction of off‐shell Poincaré supergravity in five dimensions. We describe in detail the minimal multiplet, which is the basic building block, containing the propagating fields of supergravity. All matter multiplets containing (8 + 8) components, being the smallest matter multiplets in five dimensions, are constructed. Using these multiplets the complete tensor calculus for supergravity is developed. As expected it turns out, that there exist three distinct minimal (i.e. containing (48 + 48) field components) off‐shell supergravities. The lagrangians for these theories and their gauged variants are given explicitly. These results are used in the second part to develop a tensor calculus on the orbifold $S^1/\mathbb{Z}_2$. Gauged supergravity on the orbifold $S^1/\mathbb{Z}_2$ with additional cosmological constants at the fixpoints, is constructed. This generalizes the work of Randall‐Sundrum to local supersymmetry. The developed tensor calculus is used to extend this model to include matter located at the fixpoints. Chiral and super Yang‐Mills multiplets at the fixpoints are considered.  相似文献   

3.
We study the interaction between a scalar quantum field $\hat \phi (x)$, and many different boundary configurations constructed from (parallel and orthogonal) thin planar surfaces on which $\hat \phi (x)$ is constrained to vanish, or to satisfy Neumann conditions. For most of these boundaries the Casimir problem has not previously been investigated. We calculate the canonical and improved vacuum stress tensors $ \langle \hat T_{\mu \nu } (x)\rangle\$ and $ \langle \Theta _{\mu \nu (x)} \rangle\$ of $\hat \phi (x)$; for each example. From these we obtain the local Casimir forces on all boundary planes. For massless fields, both vacuum stress tensors yield identical attractive local Casimir forces in all Dirichlet examples considered. This desirable outcome is not a priori obvious, given the quite different features of $ \langle \hat T_{\mu \nu } (x)\rangle\$ and $ \langle \Theta _{\mu \nu (x)} \rangle\$. For Neumann conditions. $ \langle \hat T_{\mu \nu } (x)\rangle\$ and $ \langle \Theta _{\mu \nu (x)} \rangle\$ lead to attractive Casimir stresses which are not always the same. We also consider Dirichlet and Neumann boundaries immersed in a common scalar quantum field, and find that these repel. The extensive catalogue of worked examples presented here belongs to a large class of completely solvable Casimir problems. Casimir forces previously unknown are predicted, among them ones which might be measurable.  相似文献   

4.
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   

5.
6.
The recent Nova laser experimental Hugoniot for deuterium can be justified by a simple model which involves only very general properties of this material and which highlights the role of the molecular dissociation. The region of maximal compression along the principal Hugoniot is characterized by , , , where EB is the binding energy of a molecule, and ρo is the initial density.  相似文献   

7.
The alanine (Ala)‐based cluster models of C5, C7, and C10 H‐bonds are studied at the DFT/B3LYP level. CPMD/BLYP simulations of the infinite polyalanine α‐helix (C13 H‐bond) and the two‐stranded β‐sheets are performed. Combined use of frequency shifts and electron‐density features enable us to detect and describe quantitatively the non‐covalent interactions (H‐bonds) defining the intrinsic properties of Ala‐based secondary structures. The energies of the primary N? H O H‐bonds are decreasing in the following way: C13 > C5 ≥ C7 > C10. The energies of the secondary N? H O, N?H N, and H H interactions are comparable to those of the primary H‐bonds (~4.5 kcal/mol). Side chain–backbone C? H O interaction is found to be the weakest non‐covalent interaction in the considered species. Its energy is ~0.5 kcal/mol in the infinite polyalanine α‐helix. Quantum‐topological electron‐density analysis is found to be a powerful tool for the detection of secondary non‐covalent interactions (C?O H? C and H H) and bifurcated H‐bonds, while the frequency shift study is useful for the identification and characterization of primary or secondary H‐bonds of the N? H O type. Copyright © 2008 John Wiley & Sons, Ltd.  相似文献   

8.
The 1 D one-band Hubbard model with different repulsive on-site interactions on even (U+V > 0) and odd (U-V > 0) sites, supplemented by the correlated-hopping term (t* > 0), describing the modification of the electron hopping by the presence of other particles on the sites, is considered as a 1 D model for CuO systems. The ground state phase diagram is studied within the framework of the bosonization technique and renormalization group analysis valid for weak coupling. Depending on the choice of model parameters, the following sequences of phase transitions with increasing bandfilling occur: 1) metal-insulator-metal (for t* ? U/4); 2) metal-insulator-metal-superconductor $ ({\rm for}U/4 < t * \le U/\sqrt 8);3) $metal-superconductor-metal-insulator-metal-superconductor $ ({\rm for}U/\sqrt 8 \le t * < (U + V)/\sqrt 8){\rm and}4) $metal-superconductor $ ({\rm for}(U + V)/\sqrt 8 \le t*) $.  相似文献   

9.
10.
The B3LYP/6‐31G* method was used to investigate the configurational properties of allene (1,2‐propadiene) ( 1 ), 1,2,3‐butatriene ( 2 ), 1,2,3,4‐pentateriene ( 3 ), 1,2,3,4,5‐hexapentaene ( 4 ), 1,2,3,4,5,6‐heptahexaene ( 5 ), 1,2,3,4,5,6,7‐octaheptaene ( 6 ), 1,2,3,4,5,6,7,8‐nonaoctaene ( 7 ), and 1,2,3,4,5,6,7,8,9‐decanonaene ( 9 ). The calculations at the B3LYP/6‐31G* level of theory showed that the mutual interconversion energy barrier in compounds 1 – 8 are: 209.73, 131.77, 120.34, 85.00, 80.91, 62.19, 55.56, and 46.83 kJ mol?1, respectively. The results showed that the difference between the average C?C double bond lengths ( ) values in cumulene compounds 1 and 2 , is larger than those between 7 and 8 , which suggest that with large n (number of carbon atoms in cumulene chain), the values approach a limiting value. Accordingly, based on the plotted data, the extrapolation to n = ∞, gives nearly the same limiting (i. e., ). Also, NBO results revealed that the sum of π‐bond occupancies, , decrease from 1 to 8 , and inversely, the sum of π‐antibonding orbital occupancies, , increase from compound 1 to compound 8 . The decrease of values for compounds 1 – 8 , is found to follow the same trend as the barrier heights of mutual interconversion in compounds 1 – 8 , while the decrease of the barrier height of mutual interconversion in compounds 1 – 8 is found to follow the opposite trend as the increase in the number of carbon atom. Accordingly, besides the previously reported allylic resonant stabilization effect in the transition state structures, the results reveal that the values, , Δ(EHOMO ? ELUMO), and the C atom number could be considered as significant criteria for the mutual interconversion in cumulene compounds 1 – 8 . This work reports also useful predictive linear relationships between mutual interconversion energy barriers ( ) in cumulene compounds and the following four parameters: , , Δ(EHOMO ? ELUMO), and CNumber. Copyright © 2007 John Wiley & Sons, Ltd.  相似文献   

11.
We consider $ \mathcal{N} =2 $ supergravity theories that have the same spectrum as the R + R2 supergravity, as predicted from the off‐shell counting of degrees of freedom. These theories describe standard $ \mathcal{N} =2 $ supergravity coupled to one or two long massive vector multiplets. The central charge is not gauged in these models and they have a Minkowski vacuum with $ \mathcal{N} =2 $ unbroken supersymmetry. The gauge symmetry, being non‐compact, is always broken. α‐deformed inflaton potentials are obtained, in the case of a single massive vector multiplet, with α = 1/3 and 2/3. The α = 1 potential (i.e. the Starobinsky potential) is also obtained, but only at the prize of having a single massive vector and a residual unbroken gauge symmetry. The inflaton corresponds to one of the Cartan fields of the non‐compact quaternionic‐Kähler cosets.  相似文献   

12.
We combine recent applications of the two‐dimensional quantum inverse scattering method to the scattering amplitude problem in four‐dimensional $ \mathcal{N} = 4$ Super Yang‐Mills theory. Integrability allows us to obtain a general, explicit method for the derivation of the Yangian invariants relevant for tree‐level scattering amplitudes in the $ \mathcal{N} = 4$model.  相似文献   

13.
The gravity theories of Newton and Einstein are giving opposite sentences about the velocity of light in gravitational field. According to the Newtonian theory the velocity v in gravitational field is greater than the velocity c in a field-free space: v > c. According to general relativity theory we have a smaller velocity: v < c. For a spherical symmetric gravitational field Newton's theory gives \documentclass{article}\pagestyle{empty}\begin{document}$ v \approx c\left({1 + \frac{{fM}}{{c^2 r}}} \right) $\end{document} but Einstein's theory of 1911 gives \documentclass{article}\pagestyle{empty}\begin{document}$ v \approx c\left({1 - \frac{{fM}}{{c^2 r}}} \right) $\end{document} and general relativity gives \documentclass{article}\pagestyle{empty}\begin{document}$ v \approx c\left({1 - 2\frac{{fM}}{{rc^2 }}} \right) $\end{document}. Therefore, the radarecho-measurations of Shapiro are the experimentum crucis for Einstein's against Newton's theory.  相似文献   

14.
In this thesis we construct five‐dimensional gauged supergravity actions which describe flop and conifold transitions in M‐theory compactified on Calabi‐Yau threefolds. While the vector multiplet sector is determined exactly, we use the Wolf spaces to model the universal hypermultiplet together with N charged hypermultiplets corresponding to winding states of M2‐branes. After specifying the hypermultiplet sector the actions are uniquely determined by M‐theory. As an application we consider five‐dimensional Kasner cosmologies. Including the dynamics of the winding modes, we find smooth cosmological solutions which undergo flop and conifold transitions. Instead of the usual runaway behavior the scalar fields of these solutions generically stabilize in the transition region where they oscillate around the transition locus. The scalar potential thereby induces short episodes of accelerated expansion in the space‐time.  相似文献   

15.
Heteroepitaxial growth of non‐polar m ‐plane (10 0) ZnO has been demonstrated on (112) LaAlO3 single crystal substrates using the pulsed laser deposition method. X‐ray diffraction, reflection high energy electron diffraction, and cross‐sectional transmission electron microscopy with selected‐area diffraction, have been used to characterize the structural properties of deposited ZnO films. The epitaxial relationship between ZnO and LAO is shown to be (10 0)ZnO ∥ (112)LAO, (11 0)ZnO ∥ ( 1)LAO and [0001]ZnO ∥ [ 10]LAO. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

16.
The matrix elements for the hyperfine structure of the configuration lll in SL-Kopplung are expressed as linear combinations of the electron coupling constants αli(10), αli(01), αli(12).  相似文献   

17.
《X射线光谱测定》2004,33(3):204-211
This paper introduces the possibility of replacing the usual additive corrections for absorption and enhancement by multiplicative factors. The possibility of deriving simple multiplicative factors to correct for inter‐element matrix effects, namely and , to correct for absorption of primary and secondary radiation, respectively, and enhancement ( ), is demonstrated. The use of the new coefficients, , and , derived directly from mass attenuation coefficients, simplifies the understanding of, and allows the stepwise evaluation of, the excitation of theoretical emitted intensities in XRF spectrometry. The approach is especially useful in providing a more consistent definition of theoretical intensity emitted from an infinitely thick sample, as compared with the classical formalism involving the use of mass attenuation coefficients. The approach has proved particularly useful in the classroom. Copyright © 2004 John Wiley & Sons, Ltd.  相似文献   

18.
The impact of silver pre‐adsorption on germanium growth on Si(113) was investigated using in‐situ low‐energy electron microscopy (LEEM) as well as low‐energy electron diffraction (LEED). The adsorption of silver leads to the formation of a regular pattern of nanofacets along the [1 0] direction. The periodicity of this pattern in [33 ] direction was determined to (44 ± 4) nm. From LEED series at different energies the facets were identified to be of (111) and (115) orientation. While the (111) facets show a (√3 × √3)‐R30° reconstruction, the (115) facets exhibit a (2 × n) superstructure. The subsequent growth of Ge results in the formation of nanoislands that are aligned along the facets. These Ge islands have an anisotropic shape with typical sizes of about 100 nm in [33 ] direction and 400 nm in [1 0] direction. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

19.
Three parameters, , and , are developed to express the substituent effect and the effect of the parent molecular structure of p‐disubstituted compounds XPh(CH?CHPh)nY (n = 0, 1, 2). The investigated result shows a good correlation between the UV absorption wavenumbers (υmax) and the three parameters for a diverse set of title compounds, and the correlation equation can be used to predict the UV absorption energy of compounds with the mentioned structure. This approach provides a new insight for the quantitative structure‐property relationship (QSPR) correlation of the UV absorption energy of p‐disubstituted homologues. Copyright © 2010 John Wiley & Sons, Ltd.  相似文献   

20.
The authors have grown high‐quality m ‐plane In0.36Ga0.64N (1 00) films on ZnO (1 00) substrates at room temperature (RT) by pulsed laser deposition (PLD) and have investigated their structural properties. m ‐plane InGaN films grown on ZnO substrates at RT possess atomically flat surfaces with stepped and terraced structures, indicating that the film growth proceeds in a two‐dimensional mode. X‐ray diffraction measurements have revealed that the m ‐plane InGaN films grow without phase separation reactions at RT. The full‐width at half‐maximum values of the 1 00 X‐ray rocking curves of films with X‐ray incident azimuths perpendicular to the c ‐ and a‐axis are 88 arcsec and 78 arcsec, respectively. Reciprocal space‐mapping has revealed that a 50 nm thick m ‐plane In0.36Ga0.64N film grows coherently on the ZnO substrate, which can probably explain the low defect density that is observed in the film. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)  相似文献   

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