First Principles Study of CaFe2As2 "Collapse" Under Pressure

We perform first principles calculations on CaFe2As2 under hydrostatic pressure. Our total energy calculations show that though the striped antiferromagnetic (AFM) orthorhombic (OR) phase is favored at P=0, a non-magnetic collapsed tetragonal (cT) phase with diminished c-parameter is favored for P > 0.36 GPa, in agreement with experiments. Rather than a mechanical instability, this is an enthalpically driven transition from the higher volume OR phase to the lower volume cT phase. Calculations of electronic density of states reveal pseudogaps in both OR and cT phases, though As(p) hybridization with Fe(d) is more pronounced in the OR phase. We provide an estimate for the inter-planar magnetic coupling. Phonon entropy considerations provide an interpretation of the finite temperature phase boundaries of the cT phase.Comment: 4 pages, 4 figures, 1 Tabl

Resonant atom-field interaction in large-size coupled-cavity arrays

We consider an array of coupled cavities with staggered inter-cavity couplings, where each cavity mode interacts with an atom. In contrast to large-size arrays with uniform-hopping rates where the atomic dynamics is known to be frozen in the strong-hopping regime, we show that resonant atom-field dynamics with significant energy exchange can occur in the case of staggered hopping rates even in the thermodynamic limit. This effect arises from the joint emergence of an energy gap in the free photonic dispersion relation and a discrete frequency at the gap's center. The latter corresponds to a bound normal mode stemming solely from the finiteness of the array length. Depending on which cavity is excited, either the atomic dynamics is frozen or a Jaynes-Cummings-like energy exchange is triggered between the bound photonic mode and its atomic analogue. As these phenomena are effective with any number of cavities, they are prone to be experimentally observed even in small-size arrays.Comment: 12 pages, 4 figures. Added 5 mathematical appendice

The most probable wave function of a single free moving particle

We develop the most probable wave functions for a single free quantum particle given its momentum and energy by imposing its quantum probability density to maximize Shannon information entropy. We show that there is a class of solutions in which the quantum probability density is self-trapped with finite-size spatial support, uniformly moving hence keeping its form unchanged.Comment: revtex, 4 page

Electrical manipulation of an electronic two-state system in Ge/Si quantum dots

We calculate that the electron states of strained self-assembled Ge/Si quantum dots provide a convenient two-state system for electrical control. An electronic state localized at the apex of the quantum dot is nearly degenerate with a state localized at the base of the quantum dot. Small electric fields shift the electronic ground state from apex-localized to base-localized, which permits sensitive tuning of the electronic, optical and magnetic properties of the dot. As one example, we describe how spin-spin coupling between two Ge/Si dots can be controlled very sensitively by shifting the individual dot's electronic ground state between apex and base

Electron quantum dynamics in closed and open potentials at high magnetic fields: Quantization and lifetime effects unified by semicoherent states

We have developed a Green's function formalism based on the use of an overcomplete semicoherent basis of vortex states, specially devoted to the study of the Hamiltonian quantum dynamics of electrons at high magnetic fields and in an arbitrary potential landscape smooth on the scale of the magnetic length. This formalism is used here to derive the exact Green's function for an arbitrary quadratic potential in the special limit where Landau level mixing becomes negligible. This solution remarkably embraces under a unified form the cases of confining and unconfining quadratic potentials. This property results from the fact that the overcomplete vortex representation provides a more general type of spectral decomposition of the Hamiltonian operator than usually considered. Whereas confining potentials are naturally characterized by quantization effects, lifetime effects emerge instead in the case of saddle-point potentials. Our derivation proves that the appearance of lifetimes has for origin the instability of the dynamics due to quantum tunneling at saddle points of the potential landscape. In fact, the overcompleteness of the vortex representation reveals an intrinsic microscopic irreversibility of the states synonymous with a spontaneous breaking of the time symmetry exhibited by the Hamiltonian dynamics.Comment: 19 pages, 4 figures ; a few typos corrected + some passages in Sec. V rewritte

Spin Polarization via Electron Tunneling through an Indirect-Gap Semiconductor Barrier

We study the spin dependent tunneling of electrons through a zinc-blende semiconductor with the indirect X (or D) minimum serving as the tunneling barrier. The basic difference between tunneling through the G vs. the X barrier is the linear-k spin-orbit splitting of the two spin bands at the X point, as opposed to the k3 Dresselhaus splitting at the G point. The linear coefficient of the spin splitting b at the X point is computed for several semiconductors using density-functional theory and the transport characteristics are calculated using the barrier tunneling model. We show that both the transmission coefficient as well as the spin polarization can be large, suggesting the potential application of these materials as spin filters.Comment: 9 page

Electronic structure of crystalline binary and ternary Cd-Te-O compounds

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For $\alpha$-TeO$_2$ and CdTeO$_3$, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1 eV. Based on this trend, we predict an optical bandgap of 1.7 eV for Cd$_3$TeO$_6$. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.Comment: 13 pages, 15 figures, 2 tables. Accepted in Phys Rev

Electric field driven donor-based charge qubits in semiconductors

We investigate theoretically donor-based charge qubit operation driven by external electric fields. The basic physics of the problem is presented by considering a single electron bound to a shallow-donor pair in GaAs: This system is closely related to the homopolar molecular ion H_2^+. In the case of Si, heteropolar configurations such as PSb^+ pairs are also considered. For both homopolar and heteropolar pairs, the multivalley conduction band structure of Si leads to short-period oscillations of the tunnel-coupling strength as a function of the inter-donor relative position. However, for any fixed donor configuration, the response of the bound electron to a uniform electric field in Si is qualitatively very similar to the GaAs case, with no valley quantum interference-related effects, leading to the conclusion that electric field driven coherent manipulation of donor-based charge qubits is feasible in semiconductors

Hydrodynamic View of Wave-Packet Interference: Quantum Caves

Wave-packet interference is investigated within the complex quantum Hamilton-Jacobi formalism using a hydrodynamic description. Quantum interference leads to the formation of the topological structure of quantum caves in space-time Argand plots. These caves consist of the vortical and stagnation tubes originating from the isosurfaces of the amplitude of the wave function and its first derivative. Complex quantum trajectories display counterclockwise helical wrapping around the stagnation tubes and hyperbolic deflection near the vortical tubes. The string of alternating stagnation and vortical tubes is sufficient to generate divergent trajectories. Moreover, the average wrapping time for trajectories and the rotational rate of the nodal line in the complex plane can be used to define the lifetime for interference features.Comment: 4 pages, 3 figures (major revisions with respect to the previous version have been carried out

On the stable configuration of ultra-relativistic material spheres. The solution for the extremely hot gas

During the last stage of collapse of a compact object into the horizon of events, the potential energy of its surface layer decreases to a negative value below all limits. The energy-conservation law requires an appearance of a positive-valued energy to balance the decrease. We derive the internal-state properties of the ideal gas situated in an extremely strong, ultra-relativistic gravitational field and suggest to apply our result to a compact object with the radius which is slightly larger than or equal to the Schwarzschild's gravitational radius. On the surface of the object, we find that the extreme attractivity of the gravity is accompanied with an extremely high internal, heat energy. This internal energy implies a correspondingly high pressure, the gradient of which has such a behavior that it can compete with the gravity. In a more detail, we find the equation of state in the case when the magnitude of the potential-type energy of constituting gas particles is much larger than their rest energy. This equation appears to be identical with the general-relativity condition of the equilibrium between the gravity and pressure gradient. The consequences of the identity are discussed.Comment: 12 pages (no figure, no table) Changes in 3-rd version: added an estimate of neutrino cooling and relative time-scale of the final stage of URMS collaps