First-principles study on dielectric properties of NaCl crystal and ultrathin NaCl films under finite external electric field

We present a first-principles study on the dielectric properties of an NaCl crystal and ultrathin NaCl films under a finite external electric field. Our results show that the high-frequency dielectric constant of the films is not affected by the finite size effect from crystal surfaces and is close to that of the crystal, whereas the static one is sensitive to the thickness of the film due to the difference in the atomic configurations between the surface and inside of the film.Comment: 11 pages and 4 figure

First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme

We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding in the real-space method because the matrix dimension corresponds to the number of grid points in the unit cell of electrodes, which is much larger than that of sites in the tight-binding approach. The procedure using the ratio matrices of the overbridging boundary-matching technique [Phys. Rev. B {\bf 67}, 195315 (2003)], which is related to the wave functions of a couple of grid planes in the matching regions, greatly reduces the computational effort to calculate self-energy terms without losing mathematical strictness. In addition, the present procedure saves computational time to obtain Green's function of the semi-infinite system required in the Landauer-B\"uttiker formula. Moreover, the compact expression to relate Green's functions and scattering wave functions, which provide a real-space picture of the scattering process, is introduced. An example of the calculated results is given for the transport property of the BN ring connected to (9,0) carbon nanotubes. The wave function matching at the interface reveals that the rotational symmetry of wave functions with respect to the tube axis plays an important role in electron transport. Since the states coming from and going to electrodes show threefold rotational symmetry, the states in the vicinity of the Fermi level, whose wave function exhibits fivefold symmetry, do not contribute to the electron transport through the BN ring.Comment: 34 page

Ground-state energy and spin in disordered quantum dots

We investigate the ground-state energy and spin of disordered quantum dots using spin-density-functional theory. Fluctuations of addition energies (Coulomb-blockade peak spacings) do not scale with average addition energy but remain proportional to level spacing. With increasing interaction strength, the even-odd alternation of addition energies disappears, and the probability of non-minimal spin increases, but never exceeds 50%. Within a two-orbital model, we show that the off-diagonal Coulomb matrix elements help stabilize a ground state of minimal spin.Comment: 10 pages, 2 figure

Magnetically Driven Accretion in the Kerr Metric III: Unbound Outflows

We have carried out fully relativistic numerical simulations of accretion disks in the Kerr metric. In this paper we focus on the unbound outflows that emerge self-consistently from the accretion flow. These outflows are found in the axial funnel region and consist of two components: a hot, fast, tenuous outflow in the axial funnel proper, and a colder, slower, denser jet along the funnel wall. Although a rotating black hole is not required to produce these unbound outflows, their strength is enhanced by black hole spin. The funnel-wall jet is excluded from the axial funnel due to elevated angular momentum, and is also pressure-confined by a magnetized corona. The tenuous funnel outflow accounts for a significant fraction of the energy transported to large distances in the higher-spin simulations. We compare the outflows observed in our simulations with those seen in other simulations.Comment: 33 pages, 8 figures, ApJ submitte

Quasiharmonic elastic constants corrected for deviatoric thermal stresses

The quasiharmonic approximation (QHA), in its simplest form also called the statically constrained (SC) QHA, has been shown to be a straightforward method to compute thermoelastic properties of crystals. Recently we showed that for non-cubic solids SC-QHA calculations develop deviatoric thermal stresses at high temperatures. Relaxation of these stresses leads to a series of corrections to the free energy that may be taken to any desired order, up to self-consistency. Here we show how to correct the elastic constants obtained using the SC-QHA. We exemplify the procedure by correcting to first order the elastic constants of MgSiO$_3$-perovskite and MgSiO$_3$-post-perovskite, the major phases of the Earth's lower mantle. We show that this first order correction is quite satisfactory for obtaining the aggregated elastic averages of these minerals and their velocities in the lower mantle. This type of correction is also shown to be applicable to experimental measurements of elastic constants in situations where deviatoric stresses can develop, such as in diamond anvil cells.Comment: 4 figures, 1 table, submitted to Phys. Rev. B, July 200

Resistivity-driven State Changes in Vertically Stratified Accretion Disks

We investigate the effect of shear viscosity and Ohmic resistivity on the magnetorotational instability (MRI) in vertically stratified accretion disks through a series of local simulations with the Athena code. First, we use a series of unstratified simulations to calibrate physical dissipation as a function of resolution and background field strength; the effect of the magnetic Prandtl number, Pm = viscosity/resistivity, on the turbulence is captured by ~32 grid zones per disk scale height, H. In agreement with previous results, our stratified disk calculations are characterized by a subthermal, predominately toroidal magnetic field that produces MRI-driven turbulence for |z| < 2 H. Above |z| = 2 H, magnetic pressure dominates and the field is buoyantly unstable. Large scale radial and toroidal fields are also generated near the mid-plane and subsequently rise through the disk. The polarity of this mean field switches on a roughly 10 orbit period in a process that is well-modeled by an alpha-omega dynamo. Turbulent stress increases with Pm but with a shallower dependence compared to unstratified simulations. For sufficiently large resistivity, on the order of cs H/1000, where cs is the sound speed, MRI turbulence within 2 H of the mid-plane undergoes periods of resistive decay followed by regrowth. This regrowth is caused by amplification of toroidal field via the dynamo. This process results in large amplitude variability in the stress on 10 to 100 orbital timescales, which may have relevance for partially ionized disks that are observed to have high and low accretion states.Comment: very minor changes, accepted to Ap

Density functional theory of spin-polarized disordered quantum dots

Using density functional theory, we investigate fluctuations of the ground state energy of spin-polarized, disordered quantum dots in the metallic regime. To compare to experiment, we evaluate the distribution of addition energies and find a convolution of the Wigner-Dyson distribution, expected for noniteracting electrons, with a narrower Gaussian distribution due to interactions. The tird moment of the total distribution is independent of interactions, and so is predicted to decrease by a factor of 0.405 upon application of a magnetic field which transforms from the Gaussian orthogonal to the Gaussian unitary ensemble.Comment: 13 pages, 2 figure