Numerical Studies of Topological Phases

The topological phases of matter have been a major part of condensed matter physics research since the discovery of the quantum Hall effect in the 1980s. Recently, much of this research has focused on the study of systems of free fermions, such as the integer quantum Hall effect, quantum spin Hall effect, and topological insulator. Though these free fermion systems can play host to a variety of interesting phenomena, the physics of interacting topological phases is even richer. Unfortunately, there is a shortage of theoretical tools that can be used to approach interacting problems. In this thesis I will discuss progress in using two different numerical techniques to study topological phases.

Recently much research in topological phases has focused on phases made up of bosons. Unlike fermions, free bosons form a condensate and so interactions are vital if the bosons are to realize a topological phase. Since these phases are difficult to study, much of our understanding comes from exactly solvable models, such as Kitaev's toric code, as well as Levin-Wen and Walker-Wang models. We may want to study systems for which such exactly solvable models are not available. In this thesis I present a series of models which are not solvable exactly, but which can be studied in sign-free Monte Carlo simulations. The models work by binding charges to point topological defects. They can be used to realize bosonic interacting versions of the quantum Hall effect in 2D and topological insulator in 3D. Effective field theories of "integer" (non-fractionalized) versions of these phases were available in the literature, but our models also allow for the construction of fractional phases. We can measure a number of properties of the bulk and surface of these phases.

Few interacting topological phases have been realized experimentally, but there is one very important exception: the fractional quantum Hall effect (FQHE). Though the fractional quantum Hall effect we discovered over 30 years ago, it can still produce novel phenomena. Of much recent interest is the existence of non-Abelian anyons in FQHE systems. Though it is possible to construct wave functions that realize such particles, whether these wavefunctions are the ground state is a difficult quantitative question that must be answered numerically. In this thesis I describe progress using a density-matrix renormalization group algorithm to study a bilayer system thought to host non-Abelian anyons. We find phase diagrams in terms of experimentally relevant parameters, and also find evidence for a non-Abelian phase known as the "interlayer Pfaffian".

I. Site effects and exciton structure in molecular crystals - Benzene. II. The first and second triplet states of solid benzene

The effect of intermolecular coupling in molecular energy levels (electronic and vibrational) has been investigated in neat and isotopic mixed crystals of benzene. In the isotopic mixed crystals of C₆H₆, C₆H₅D, m-C₆H₄D₂, p-C₆H₄D₂, sym-C₆H₃D₃, C₆D₅H, and C₆D₆ in either a C₆H₆ or C₆D₆ host, the following phenomena have been observed and interpreted in terms of a refined Frenkel exciton theory: a) Site shifts; b) site group splittings of the degenerate ground state vibrations of C₆H₆, C₆D₆, and sym-C₆H₃D₃; c) the orientational effect for the isotopes without a trigonal axis in both the ¹B_2u electronic state and the ground state vibrations; d) intrasite Fermi resonance between molecular fundamentals due to the reduced symmetry of the crystal site; and e) intermolecular or intersite Fermi resonance between nearly degenerate states of the host and guest molecules. In the neat crystal experiments on the ground state vibrations it was possible to observe many of these phenomena in conjunction with and in addition to the exciton structure.

To theoretically interpret these diverse experimental data, the concepts of interchange symmetry, the ideal mixed crystal, and site wave functions have been developed and are presented in detail. In the interpretation of the exciton data the relative signs of the intermolecular coupling constants have been emphasized, and in the limit of the ideal mixed crystal a technique is discussed for locating the exciton band center or unobserved exciton components. A differentiation between static and dynamic interactions is made in the Frenkel limit which enables the concepts of site effects and exciton coupling to be sharpened. It is thus possible to treat the crystal induced effects in such a fashion as to make their similarities and differences quite apparent.

A calculation of the ground state vibrational phenomena (site shifts and splittings, orientational effects, and exciton structure) and of the crystal lattice modes has been carried out for these systems. This calculation serves as a test of the approximations of first order Frenkel theory and the atom-atom, pair wise interaction model for the intermolecular potentials. The general form of the potential employed was V(r) = Be^-Cr - A/r⁶ ; the force constants were obtained from the potential by assuming the atoms were undergoing simple harmonic motion.

In part II the location and identification of the benzene first and second triplet states (³B_1u and ³E_1u) is given.

One-dimensional potential for image-potential states on graphene

In the framework of dielectric theory, the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study binding energies of image-potential states near free-standing graphene. The corresponding series of eigenvalues and eigenfunctions have been obtained by numerically solving the one-dimensional Schrodinger equation. The imagepotential state wave functions accumulate most of their probability outside the slab. We find that the random phase approximation (RPA) for the nonlocal dielectric function yields a superior description for the potential inside the slab, but a simple Fermi-Thomas theory can be used to get a reasonable quasi-analytical approximation to the full RPA result that can be computed very economically. Binding energies of the image-potential states follow a pattern close to the Rydberg series for a perfect metal with the addition of intermediate states due to the added symmetry of the potential. The formalism only requires a minimal set of free parameters: the slab width and the electronic density. The theoretical calculations are compared with experimental results for the work function and image-potential states obtained by two-photon photoemission.

Eccentricity effects on acoustic radiation from a spherical source suspended within a thermoviscous fluid sphere.

Acoustic radiation from a spherical source undergoing angularly periodic axisymmetric harmonic surface vibrations while eccentrically suspended within a thermoviscous fluid sphere, which is immersed in a viscous thermally conducting unbounded fluid medium, is analyzed in an exact fashion. The formulation uses the appropriate wave-harmonic field expansions along with the translational addition theorem for spherical wave functions and the relevant boundary conditions to develop a closed-form solution in form of infinite series. The analytical results are illustrated with a numerical example in which the vibrating source is eccentrically positioned within a chemical fluid sphere submerged in water. The modal acoustic radiation impedance load on the source and the radiated far-field pressure are evaluated and discussed for representative values of the parameters characterizing the system. The proposed model can lead to a better understanding of dynamic response of an underwater acoustic lens. It is equally applicable in miniature transducer analysis and design with applications in medical ultrasonics.

Rashba electron transport in one-dimensional quantum waveguides

The properties of Rashba wave function in the planar one-dimensional waveguide are studied, and the following results are obtained. Due to the Rashba effect, the plane waves of electron with the energy E divide into two kinds of waves with the wave vectors k(1)=k(0)+k(delta) and k(2)=k(0)-k(delta), where k(delta) is proportional to the Rashba coefficient, and their spin orientations are +pi/2 (spin up) and -pi/2 (spin down) with respect to the circuit, respectively. If there is gate or ferromagnetic contact in the circuit, the Rashba wave function becomes standing wave form exp(+/- ik(delta)l)sin[k(0)(l-L)], where L is the position coordinate of the gate or contact. Unlike the electron without considering the spin, the phase of the Rashba plane or standing wave function depends on the direction angle theta of the circuit. The travel velocity of the Rashba waves with the wave vector k(1) or k(2) are the same hk(0)/m*. The boundary conditions of the Rashba wave functions at the intersection of circuits are given from the continuity of wave functions and the conservation of current density. Using the boundary conditions of Rashba wave functions we study the transmission and reflection probabilities of Rashba electron moving in several structures, and find the interference effects of the two Rashba waves with different wave vectors caused by ferromagnetic contact or the gate. Lastly we derive the general theory of multiple branches structure. The theory can be used to design various spin polarized devices.

Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)

Using the density function theory within the generalized gradient approximation, the band structures of wurtzite ZnO, BeO and MgO have been calculated. The effective-mass parameters are fitted using the calculated eigenvalues. The Dresselhaus spin-orbit effect appears in the k[1 00] direction, and is zero in the high symmetry direction k[00 1]. The orderings of valence band split by the crystal-field and spin-orbit coupling in wurtzite ZnO, BeO and MgO are identified by analyzing the wave function characters calculated by projecting the wave functions onto p-state in the spherical harmonics. For wurtzite ZnO, the ordering of valence band is Still Gamma(7) > Gamma(9) > Gamma(7) due to the negative spin-orbit coupling splitting energy and the positive crystal-field splitting energy. Thus, the Thomas' conclusion is confirmed. For wurtzite BeO and MgO, although their orderings of valence bands are Gamma(7) > Gamma(9) > Gamma(7) too, the origins of their orderings are different from that of wurtzite ZnO. Zn1-x,YxO (Y = Mg, Be) doped with N and P atoms have been studied using first-principles method. The calculated results show that N atom doped in Zn1-x BexO has more shallow acceptor energy level with increasing the concentration of Be atom. (C) 2008 Elsevier B.V. All rights reserved.

One-dimensional quantum waveguide theory of Rashba electrons

The ballistic spin transport in one-dimensional waveguides with the Rashba effect is studied. Due to the Rashba effect, there are two electron states with different wave vectors for the same energy. The wave functions of two Rashba electron states are derived, and it is found that their phase depend on the direction of the circuit and the spin directions of two states are perpendicular to the circuit, with the +pi/2 and -pi/2 angles, respectively. The boundary conditions of the wave functions and their derivatives at the intersection of circuits are given, which can be used to investigate the waveguide transport properties of Rashba spin electron in circuits of any shape and structure. The eigenstates of the closed circular and square loops are studied by using the transfer matrix method. The transfer matrix M(E) of a circular arc is obtained by dividing the circular arc into N segments and multiplying the transfer matrix of each straight segment. The energies of eigenstates in the closed loop are obtained by solving the equation det[M(E)-I]=0. For the circular ring, the eigenenergies obtained with this method are in agreement with those obtained by solving the Schrodinger equation. For the square loop, the analytic formula of the eigenenergies is obtained first The transport properties of the AB ring and AB square loop and double square loop are studied using the boundary conditions and the transfer matrix method In the case of no magnetic field, the zero points of the reflection coefficients are just the energies of eigenstates in closed loops. In the case of magnetic field, the transmission and reflection coefficients all oscillate with the magnetic field; the oscillating period is Phi(m)=hc/e, independent of the shape of the loop, and Phi(m) is the magnetic flux through the loop. For the double loop the oscillating period is Phi(m)=hc/2e, in agreement with the experimental result. At last, we compared our method with Koga's experiment. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3253752]

Dislocation scattering in a two-dimensional electron gas of an AlxGa1-xN/GaN heterostructure

The theoretical electron mobility limited by dislocation scattering of a two-dimensional electron gas confined near the interface of an AlxGa1-xN/GaN heterostructure is calculated. The accurate wave functions and electron distributions of the three lowest subbands for a typical structure are obtained by solving the Schrodinger and Poisson equations self-consistently. Based on the model of treating dislocation as a charged line, a simple scattering potential, a square-well potential, is utilized. The estimated mobility suggests that such a choice can simplify the calculation without introducing significant deviation from experimental data. It is also found that the dislocation scattering dominates both the low- and moderate-temperature mobilities and accounts for the nearly flattening-out behavior with increasing temperature. To clarify the role of dislocation scattering all standard scattering mechanisms are included in the calculation.

Photoluminescence pressure coefficients of InAs/GaAs quantum dots

We have investigated the ground exciton energy pressure coefficients of self-assembled InAs/GaAs quantum dots by calculating 21 systems with different quantum dot shape, size, and alloying profile using the atomistic empirical pseudopotential method. Our results confirm the experimentally observed significant reductions of the exciton energy pressure coefficients from the bulk values. We show that the nonlinear pressure coefficients of the bulk InAs and GaAs are responsible for these reductions, and the percentage of the electron wave function on top of GaAs atoms is responsible for the variation of this reduction. We also find a pressure coefficient versus exciton energy relationship which agrees quantitatively with the experimental results. We find linear relationships which can be used to get the information of the electron wave functions from exciton energy pressure coefficient measurements.

Effect of spontaneous and piezoelectric polarization on intersubband transition in AlxGa1-xN-GaN quantum well

A self-consistent solution of conduction band profile and subband energies for AlxGa1-xN-GaN quantum well is presented by solving the Schrodinger and Poisson equations. A new method is introduced to deal with the accumulation of the immobile charges at the AlxGa1-xN-GaN interface caused by spontaneous and piezoelectric polarization in the process of solving the Poisson equation. The effect of spontaneous and piezoelectric polarization is taken into account in the calculation. It also includes the effect of exchange-correlation to the one electron potential on the Coulomb interaction. Our analysis is based on the one electron effective-mass approximation and charge conservation condition. Based on this model, the electron wave functions and the conduction band structure are derived. We calculate the intersubband transition wavelength lambda(21) for different Al molar fraction of barrier and thickness of well. The calculated result can fit to the experimental data well. The dependence of the absorption coefficient a on the well width and the doping density is also investigated theoretically. (C) 2004 American Vacuum Society.

Anisotropic Zeeman splitting and Stark shift of In1-yMnyAs1-xNx oblate quantum dots

The electronic structure, Zeeman splitting, and Stark shift of In1-yMnyAs1-xNx oblate quantum dots are studied using the ten-band k center dot p model including the sp-d exchange interaction between the carriers and the magnetic ion. The Zeeman splitting of the electron ground states is almost isotropic. The Zeeman splitting of the hole ground states is highly anisotropic, with an anisotropy factor of 918 at B=0.1 T. The Zeeman splittings of some of the electron and hole excited states are also highly anisotropic. It is because of the spin-orbit coupling which couples the spin states with the anisotropic space-wave functions due to the anisotropic shape. It is found that when the magnetic quantum number of total orbital angular momentum is nearly zero, the spin states couple with the space-wave functions very little, and the Zeeman splitting is isotropic. Conversely, if the magnetic quantum number of total orbital angular momentum is not zero, the space-wave functions in the degenerate states are different, and the Zeeman splitting is highly anisotropic. The electron and hole Stark shifts of oblate quantum dots are also highly anisotropic. The decrease of band gap with increasing nitrogen composition is much more obvious in the smaller radius case because the lowest conduction level is increased by the quantum confinement effect and is closer to the nitrogen level. (C) 2007 American Institute of Physics.

Stark and rashba effects in GaN nanowires

The effects of an external electric field on the electronic structure of GaN nanowires, as well as GaAs nanowires for comparison, are investigated theoretically. It is found that there is an anti-crossing effect in GaN nanowires caused by a small electric field, the hole energy levels, hole wave functions, and optical oscillator strengths change dramatically when the radius (R) is around a critical radius (R-c), while this effect is absent in GaAs nanowires. When R is slightly smaller than R-c, the highest hole states are optically dark in the absence of the electric field, and a small electric field can change them to be optically bright, due to the coupling of hole states brought by the field. The Rashba spin-orbit effect is also studied. The electron Rashba coefficient alpha increases linearly with the electric field. While the hole Rashba coefficients beta do not increase linearly, but have complicated relationships with the electric field.

Geometrical-confinement effects on two electrons in elliptical quantum dots

The effects of the geometrical shape on two electrons confined in a two-dimensional parabolic quantum dot and subjected to an external uniform magnetic field have been calculated using a variational-perturbation method based on a direct construction of trial wave functions. The calculations show that both the energy levels and the spin transition of two electrons in elliptical quantum dots are dramatically influenced by the shape of the dots. The ground states with total spin S=0 and S=1 are affected greatly by changing the magnetic field and the geometrical confinement. The quantum behavior of elliptical quantum dots show some relation to that of laterally coupled quantum dots. For a special geometric configuration of the confinement omega(y)/omega(x)=2.0, we encounter a characteristic magnetic field at which spin singlet-triplet crossover occurs. (c) 2007 American Institute of Physics.

Electronic states in InAs quantum spheres and ellipsoids

The eight-band effective-mass Hamiltonian of the free-standing narrow-gap InAs quantum ellipsoids is developed, and the electron and hole electronic structures as well as optical properties are calculated by using the model. The energies, wave functions and transition probabilities of quantum spheres as functions of the radius of quantum sphere R is presented. It is found that the energy levels do not vary as 1/R-2, which is caused by the coupling between the conduction and valence bands, and by the constant terms correspond to the spin-orbit splitting energy. The blueshifts of hole states depend strongly on the coupling from electron states, so that the order of hole states changes as has been predicted in experiment. The exciton binding energies are calculated, the calculated excitonic gaps as functions of the ground exciton transition energy are in good agreement with the photoluminescence measured spectra in details. Finally, the hole energy levels and the linear polarization factors in InAs quantum ellipsoids as functions of the aspect ratio are presented. The state 1S(Z up arrow)((1/2)) becomes the hole ground state when e is larger than 2.4. The saturation value of the linear polarization factors of the InAs long ellipsoids of diameter 2.0 nm is 0.86, in agreement with the experimental results.

Electronic structure and optical properties of quantum rods with wurtzite structure

The Hamiltonian of the wurtzite quantum rods with an ellipsoidal boundary is given after a coordinate transformation. The energies, wave functions, and transition possibilities are obtained as functions of the aspect ratio e with the same method we used on spherical dots. With an overall consideration of both the transition matrix element and the Boltzmann distribution we explained why the polarization factor increases with increasing e and approaches a saturation value, which tallies quite well with the experimental result. When e increases more and more S-z states are mixed into the ground, second, and third states of J(z)=1/2, resulting in an increase of the emission of z polarization. It is just the linear terms of the momentum operator in the hole Hamiltonian that cause the mixing of S and P states in the hole ground state. The effects of the crystal field splitting energy, temperature, and transverse radius to the polarization are also considered. We also calculated the band gap variation with the size and shape of the quantum rods.