arXiv subjects

E. J. Mele

Publications and source records attributed to E. J. Mele.

At least 91 records · Page 5Linked to original sources

arXiv2001

Electric Polarization of Heteropolar Nanotubes as a Geometric Phase

The three-fold symmetry of planar boron nitride, the III-V analog to graphene, prohibits an electric polarization in its ground state, but this symmetry is broken when the sheet is wrapped to form a BN nanotube. We show that this leads to an electric polarization along the nanotube axis which is controlled by the quantum mechanical boundary conditions on its electronic states around the tube circumference. Thus the macroscopic dipole moment has an {\it intrinsically nonlocal quantum} mechanical origin from the wrapped dimension. We formulate this novel phenomenon using the Berry's phase approach and discuss its experimental consequences.

cond-mat.mtrl-sci↗

arXiv2000

Photogalvanic Effects in Heteropolar Nanotubes

We show that an electrical shift current is generated when electrons are photoexcited from the valence to conduction bands on a BN nanotube. This photocurrent follows the light pulse envelope and its symmetry is controlled by the atomic structure of the nanotube. We find that the shift current has an intrinsic quantum mechanical signature in which the chiral index of the tube determines the direction of the current along the tube axis. We identify discrete lattice effects in the tangent plane of the tube that lead to an azimuthal component of the shift current. The nanotube shift current can lead to ultrafast opto-electronic and opto-mechanical applications.

cond-mat.mtrl-sci↗

arXiv1999

Coherent Control of Photocurrents in Graphene and Carbon Nanotubes

Coherent one photon ($2 ω$) and two photon ($ ω$) electronic excitations are studied for graphene sheets and for carbon nanotubes using a long wavelength theory for the low energy electronic states. For graphene sheets we find that coherent superposition of these excitations produces a polar asymmetry in the momentum space distribution of the excited carriers with an angular dependence which depends on the relative polarization and phases of the incident fields. For semiconducting nanotubes we find a similar effect which depends on the square of the semiconducting gap, and we calculate its frequency dependence. We find that the third order nonlinearity which controls the direction of the photocurrent is robust for semiconducting t ubes and vanishes in the continuum theory for conducting tubes. We calculate corrections to these results arising from higher order crystal field effects on the band structure and briefly discuss some applications of the theory.

cond-mat.mtrl-sci↗

arXiv1999

Broken Symmetries in Scanning Tunneling Images of Carbon Nanotubes

Scanning tunneling images of carbon nanotubes frequently show electron distributions which break the local sixfold symmetry of the graphene sheet. We present a theory of these images which relates these anisotropies to the off diagonal correlations in the single particle density matrix, and allows one to extract these correlations from the observed images. The theory is applied to images of the low energy states reflected at the end of a tube or by point defects, and to states propagating on defect free semiconducting tubes. The latter exhibit a novel switching of the anisotropy in the tunneling image with the sign of the tunneling bias.

cond-mat.mes-hall↗

arXiv1997

Structure and Vibrations of the Vicinal Copper (211) Surface

We report a first principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane wave pseudopotential method. We find large atomic relaxations for the first several atomic layers near the step edges on this surface, and a substantial step-induced renormalization of the surface harmonic force constants. We use the results to study the harmonic fluctuations around the equilibrium structure and find three new step-derived features in the zone center vibrational spectrum. Comparison of these results with previous theoretical work and weith experimental studies using inelastic He scattering are reported.

cond-mat.mtrl-sci↗

arXiv1997

Continuum Elastic Theory of Adsorbate Vibrational Relaxation

An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and the adsorbate overlayer modeled as an array of point masses connected to the surface by harmonic springs. The theory provides a simple expression for the relaxation rate in terms of fundamental parameters of the system: $γ= m\barω_0^2/A_c ρc_T$, where $m$ is the adsorbate mass, $\barω_0$ is the measured frequency, $A_c$ is the overlayer unit-cell area, and $ρ$ and $c_T$ are the substrate mass density and transverse speed of sound, respectively. This expression is strongly coverage dependent, and predicts relaxation rates in excellent quantitative agreement with available experiments. For a half-monolayer of carbon monoxide on the copper (100) surface, the predicted damping rate of in-plane frustrated translations is $0.50\times 10^{12}$~s$^{-1}$, as compared to the experimental value of $(0.43\pm0.07)\times 10^{12}$ s$^{-1}$. Furthermore it is shown that, for all coverages presently accessible to experiment, adsorbate motions exhibit collective effects which cannot be treated as stemming from isolated oscillators.

cond-mat.mtrl-sci↗

arXiv1997

Theoretical examination of stress fields in Pb(Zr_0.5Ti_0.5)O_3

In this paper, we develop a rigorous formulation of the local stress field. This approach can be used in conjuction with any first-principles method to study stress fields in complex bonded systems. In particular we investigate the induced stress fields resulting from homogeneous deformations for tetragonal PbTiO_3 and rhombohedral PbZrO_3. As an extension of these findings we also compute the induced stress fields resulting from homogeneous deformations of the (100) and (111) orderings of Pb(Zr_0.5Ti_0.5)O_3. The stress-field responses in these four materials are compared and their piezoelectric responses are discussed.

cond-mat.mtrl-sci↗

arXiv1997

Temperature Dependent Resistivity of Single Wall Carbon Nanotubes

Nonchiral single wall carbon nanotubes with an "armchair" wrapping are theoretically predicted to be conducting, and high purity samples consisting predominantly of these tubes exhibit metallic behavior with an intrinsic resistivity which increases approximately linearly with temperature over a wide temperature range. Here we study the coupling of the conduction electrons to long wavelength torsional shape fluctuations, or twistons. A one dimensional theory of the scattering of electrons by twistons is presented which predicts an intrinsic resistivity proportional to the absolute temperature. Experimental measurements of the temperature dependence of the resistivity are reported and compared with the predictions of the twiston theory.

cond-mat↗

arXiv1996

Size, Shape and Low Energy Electronic Structure of Carbon Nanotubes

A theory of the long wavelength low energy electronic structure of graphite-derived nanotubules is presented. The propagating $π$ electrons are described by wrapping a massless two dimensional Dirac Hamiltonian onto a curved surface. The effects of the tubule size, shape and symmetry are included through an effective vector potential which we derive for this model. The rich gap structure for all straight single wall cylindrical tubes is obtained analytically in this theory, and the effects of inhomogeneous shape deformations on nominally metallic armchair tubes are analyzed.

cond-mat↗

arXiv1996

Reciprocity Theorems for Ab Initio Force Calculations

We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic charge density. The method is based on a reciprocity theorem for evaluating an effective potential acting on a charged ion in the core of each atom. We illustrate the method with calculations for diatomic molecules.

mtrl-th↗

arXiv1995

Effects of Impurity Vertex Correction on NMR Coherence Peak in S-Wave Superconductors

We study the effects of non-magnetic impurity vertex correction on nuclear spin-lattice relaxation rate $1/{T_1} $ of conventional s-wave superconductors within the Eliashberg formalism. We obtain, with a self-consistent $t-$matrix treatment of impurity scatterings, the expressions for impurity vertex function and nuclear spin-lattice relaxation rate. The $1/T_1$ is evaluated with a simple approximation on angular average, and found to agree in clean limit with the previous result that $1/(T_1 T)$ remains unrenormalized under the impurity vertex correction. As dirtiness is increased, on the other hand, the coherence peak in $1/(T_1 T)$ is found to increase due to the impurity vertex correction. This result is discussed in connection with the experimental observations on conventional superconductors.

cond-mat↗

arXiv1994

Commensurate and modulated magnetic phases in orthorhombic A1C60

Competing magnetically ordered structures in polymerized orthorhombic A1C60 are studied. A mean-field theory for the equilibrium phases is developed using an Ising model and a classical Heisenberg model to describe the competition between inter- and intra-chain magnetic order in the solid. In the Ising model, the limiting commensurate one-dimensional and three-dimensional phases are separated by a commensurate three-sublattice state and by two sectors containing higher-order commensurate phases. For the Heisenberg model the quasi-1D phase is never the equilibrium state; instead the 3D commensurate phases exhibits a transition to a continuum of coplanar spiral magnetic phases.

mtrl-th↗

arXiv1994

Three-dimensional electronic instabilities in polymerized solid A1C60

The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of polymerized C60 chains, with magnetic properties that suggest a non-metallic ground state. We study the paramagnetic state of this phase using first-principles electronic-structure methods, and examine the magnetic fluctuations around this state using a model Hamiltonian. The electronic and magnetic properties of even this polymerized phase remain strongly three dimensional, and the magnetic fluctuations favor an unusual three-dimensional antiferromagnetically ordered structure with a semi-metallic electronic spectrum.

mtrl-th↗

arXiv1994

Three-dimensional electronic instabilities in polymerized solid A1C60

cond-mat↗

arXiv1994

Midinfrared Conductivity in Orientationally Disordered Doped Fullerides

The coupling between the intramolecular vibrational modes and the doped conduction electrons in $M_3C_{60}$ is studied by a calculation of the electronic contributions to the phonon self energies. The calculations are carried out for an orientationally ordered reference solid with symmetry $Fm \bar{3} m$ and for a model with quenched orientational disorder on the fullerene sites. In both cases, the dispersion and symmetry of the renormalized modes is governed by the electronic contributions. The current current correlation functions and frequency dependent conductivity through the midinfrared are calculated for both models. In the disordered structures, the renormalized modes derived from even parity intramolecular phonons are resonant with the dipole excited single particle spectrum, and modulate the predicted midinfrared conductivity. The spectra for this coupled system are calculated for several recently proposed microscopic models for the electron phonon coupling, and a comparison is made with recent experimental data which demonstrate this effect.

cond-mat↗

arXiv1994

Electron Propagation in Orientationally Disordered Fullerides

We study the electronic spectrum for doped electronic states in the orientationally disordered M3C60 fullerides. Momentum-resolved Green's functions are calculated within a cluster-Bethe-lattice model, and compared with results from calculations on periodically repeated supercells containing quenched orientational disorder. Despite the relatively strong scattering from orientational fluctuations, the electronic states near the Fermi energy are well described by propagating states characterized by an effective Bloch wave vector, and a mean free path of approximately 20 Angstroms. The effective Fermi surface is calculated in this model. This differs from that previously calculated for the orientationally ordered crystal, but is relatively well described within a disorder-averaged virtual-crystal Hamiltonian, which we derive.

cond-mat↗

arXiv1994

Tight-Binding Parametrization of First-Principles Electronic Dispersion in Orientationally Disordered A3c60

We derive numerical tight-binding hopping parameters to describe conduction-band dispersion in arbitrary orientational phases of $A_3$C$_{60}$. The parameters are obtained by direct Fourier inversion of the spectra from self-consistent electronic-structure calculations for K$_3$C$_{60}$ using the local-density approximation, including the effects of orientational dependence. Using the new parameters, we revisit several earlier investigations of the orientational ordering in $A_3$C$_{60}$; some of the earlier results are substantiated, while others are slightly modified.

cond-mat↗

arXiv1993

Effective-Medium Theory for the Normal State in Orientationally Disordered Fullerides

An effective-medium theory for studying the electronic structure of the orientationally disordered A3C60 fullerides is developed and applied to study various normal-state properties. The theory is based on a cluster-Bethe-lattice method in which the disordered medium is modelled by a three-band Bethe lattice, into which we embed a molecular cluster whose scattering properties are treated exactly. Various single-particle properties and the frequency-dependent conductivity are calculated in this model, and comparison is made with numerical calculations for disordered lattices, and with experiment.

cond-mat↗