arXiv subjects

Cheol-Hwan Park

Publications and source records attributed to Cheol-Hwan Park.

At least 55 records · Page 3Linked to original sources

arXiv2014

Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation

Electron-phonon coupling in graphene is extensively modeled and simulated from first principles. We find that using an accurate model for the polarizations of the acoustic phonon modes is crucial to obtain correct numerical results. The interactions between electrons and acoustic phonon modes, the gauge field and deformation potential, are calculated at the DFT level in the framework of linear response. The zero-momentum limit of acoustic phonons is interpreted as a strain pattern, allowing the calculation of the acoustic gauge field parameter in the GW approximation. The role of electronic screening on the electron-phonon matrix elements is investigated. We then solve the Boltzmann equation semi-analytically in graphene, including both acoustic and optical phonon scattering. We show that, in the Bloch-Grüneisen and equipartition regimes, the electronic transport is mainly ruled by the unscreened acoustic gauge field, while the contribution due to the deformation potential is negligible and strongly screened. By comparing with experimental data, we show that the contribution of acoustic phonons to resistivity is doping- and substrate-independent. The DFT+GW approach underestimates this contribution to resistivity by about 30 %. Above 270K, the calculated resistivity underestimates the experimental one more severely, the underestimation being larger at lower doping. We show that, beside remote phonon scattering, a possible explanation for this disagreement is the electron-electron interaction that strongly renormalizes the coupling to intrinsic optical-phonon modes. Finally, after discussing the validity of the Matthiessen rule in graphene, we derive simplified analytical solutions of the Boltzmann equation to extract the coupling to acoustic phonons, related to the strain-induced gauge field, directly from experimental data.

cond-mat.mtrl-sci↗

arXiv2014

Electron supercollimation in graphene and Dirac fermion materials using one-dimensional disorder potentials

Electron supercollimation, in which a wavepacket is guided to move undistorted along a selected direction, is a highly desirable property that has yet been realized experimentally. Disorder in general is expected to inhibit supercollimation. Here, we report a counter-intuitive phenomenon of electron supercollimation by disorder in graphene and related Dirac fermion materials. We show that one can use one-dimensional disorder potentials to control electron wavepacket transport. This is distinct from known systems where an electron wavepacket would be further spread by disorder and hindered in the potential fluctuating direction. The predicted phenomenon has significant implications in the understanding and applications of electron transport in Dirac fermion materials.

cond-mat.mes-hall↗

arXiv2014

Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene

We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier interpolations to compute all electronic and vibrational properties and electron-phonon coupling matrix elements; the phonon-limited resistivity is then calculated within a Boltzmann-transport approach. An effective tight-binding model, validated against first-principles results, is also used to study the role of electron-electron interactions at the level of many-body perturbation theory. The results found are in excellent agreement with recent experimental data on graphene samples at high carrier densities and elucidate the role of the different phonon modes in limiting electron mobility. Moreover, we find that the resistivity arising from scattering with transverse acoustic phonons is 2.5 times higher than that from longitudinal acoustic phonons. Last, high-energy, optical, and zone-boundary phonons contribute as much as acoustic phonons to the intrinsic electrical resistivity even at room temperature and become dominant at higher temperatures.

cond-mat.mtrl-sci↗

arXiv2013

Photoelectron spin-flipping and texture manipulation in a topological insulator

Recently discovered materials called three-dimensional topological insulators constitute examples of symmetry protected topological states in the absence of applied magnetic fields and cryogenic temperatures. A hallmark characteristic of these non-magnetic bulk insulators is the protected metallic electronic states confined to the material's surfaces. Electrons in these surface states are spin polarized with their spins governed by their direction of travel (linear momentum), resulting in a helical spin texture in momentum space. Spin- and angle-resolved photoemission spectroscopy (spin-ARPES) has been the only tool capable of directly observing this central feature with simultaneous energy, momentum, and spin sensitivity. By using an innovative photoelectron spectrometer with a high-flux laser-based light source, we discovered another surprising property of these surface electrons which behave like Dirac fermions. We found that the spin polarization of the resulting photoelectrons can be fully manipulated in all three dimensions through selection of the light polarization. These surprising effects are due to the spin-dependent interaction of the helical Dirac fermions with light, which originates from the strong spin-orbit coupling in the material. Our results illustrate unusual scenarios in which the spin polarization of photoelectrons is completely different from the spin state of electrons in the originating initial states. The results also provide the basis for a novel source of highly spin-polarized electrons with tunable polarization in three dimensions.

cond-mat.mtrl-sci↗

arXiv2012

Donor and acceptor levels of organic photovoltaic compounds from first principles

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B 82, 115121 (2010)] is apt at describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost.

cond-mat.mtrl-sci↗

arXiv2012

Spin Polarization of Photoelectrons from Topological Insulators

We show that the degree of spin polarization of photoelectrons from the surface states of topological insulators is 100% if fully-polarized light is used as in typical photoemission measurements, and hence can be significantly "higher" than that of the initial state. Further, the spin orientation of these photoelectrons in general can also be very different from that of the initial surface state and is controlled by the photon polarization; a rich set of predicted phenomena have recently been confirmed by spin- and angle-resolved photoemission experiments.

cond-mat.mes-hall↗

arXiv2011

Berry Phase and Pseudospin Winding Number in Bilayer Graphene

Ever since the novel quantum Hall effect in bilayer graphene was discovered, and explained by a Berry phase of 2pi [K. S. Novoselov et al., "Unconventional quantum Hall effect and Berry's phase of 2pi in bilayer graphene", Nature Phys. 2, 177 (2006)], it has been widely accepted that the low-energy electronic wavefunction in this system is described by a non-trivial Berry phase of 2pi, different from the zero phase of a conventional two-dimensional electron gas. Here, we show that (i) the relevant Berry phase for bilayer graphene is not different from that for a conventional two-dimensional electron gas (as expected, given that Berry phase is only meaningful modulo 2pi) and that (ii) what is actually observed in the quantum Hall measurements is not the absolute value of the Berry phase but the pseudospin winding number.

cond-mat.mes-hall↗

arXiv2011

Direct measurement of quantum phases in graphene via photoemission spectroscopy

Quantum phases provide us with important information for understanding the fundamental properties of a system. However, the observation of quantum phases, such as Berry's phase and the sign of the matrix element of the Hamiltonian between two non-equivalent localized orbitals in a tight-binding formalism, has been challenged by the presence of other factors, e.g., dynamic phases and spin/valley degeneracy, and the absence of methodology. Here, we report a new way to directly access these quantum phases, through polarization-dependent angle-resolved photoemission spectroscopy (ARPES), using graphene as a prototypical two-dimensional material. We show that the momentum- and polarization-dependent spectral intensity provides direct measurements of (i) the phase of the band wavefunction and (ii) the sign of matrix elements for non-equivalent orbitals. Upon rotating light polarization by π/2, we found that graphene with a Berry's phase of nπ(n=1 for single- and n=2 for double-layer graphene for Bloch wavefunction in the commonly used form) exhibits the rotation of ARPES intensity by π/n, and that ARPES signals reveal the signs of the matrix elements in both single- and double-layer graphene. The method provides a new technique to directly extract fundamental quantum electronic information on a variety of materials.

cond-mat.mtrl-sci↗

arXiv2011

Variational Minimization of Orbital-dependent Density Functionals

Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density dependent, and provide a very promising avenue to go beyond density-functional theory, especially when studying electronic, optical and dielectric properties, charge-transfer excitations, and molecular dissociations. Unlike conventional density functionals, these functionals are not invariant under unitary transformations of occupied electronic states, which leave the total charge density intact, and this added complexity has greatly inhibited both their development and their practical applicability. Here, we first recast the minimization problem for non-unitary invariant energy functionals into the language of ensemble density-functional theory, decoupling the variational search into an inner loop of unitary transformations that minimize the energy at fixed orbital subspace, and an outer-loop evolution of the orbitals in the space orthogonal to the occupied manifold. Then, we show that the potential energy surface in the inner loop is far from convex parabolic in the early stages of the minimization and hence minimization schemes based on these assumptions are unstable, and present an approach to overcome such difficulty. The overall formulation allows for a stable, robust, and efficient variational minimization of non-unitary-invariant functionals, essential to study complex materials and molecules, and to investigate the bulk thermodynamic limit, where orbitals converge typically to localized Wannier functions. In particular, using maximally localized Wannier functions as an initial guess can greatly reduce the computational costs needed to reach the energy minimum while not affecting or improving the convergence efficiency.

cond-mat.mtrl-sci↗

arXiv2011

Many-body interactions in quasi-freestanding graphene

The Landau-Fermi liquid picture for quasiparticles assumes that charge carriers are dressed by many-body interactions, forming one of the fundamental theories of solids. Whether this picture still holds for a semimetal like graphene at the neutrality point, i.e., when the chemical potential coincides with the Dirac point energy, is one of the long-standing puzzles in this field. Here we present such a study in quasi-freestanding graphene by using high-resolution angle-resolved photoemission spectroscopy. We see the electron-electron and electron-phonon interactions go through substantial changes when the semimetallic regime is approached, including renormalizations due to strong electron-electron interactions with similarities to marginal Fermi liquid behavior. These findings set a new benchmark in our understanding of many-body physics in graphene and a variety of novel materials with Dirac fermions.

cond-mat.mtrl-sci↗

arXiv2011

Theory of the electronic and transport properties of graphene under a periodic electric or magnetic field

We discuss the novel electronic properties of graphene under an external periodic scalar or vector potential, and the analytical and numerical methods used to investigate them. When graphene is subjected to a one-dimensional periodic scalar potential, owing to the linear dispersion and the chiral (pseudospin) nature of the electronic states, the group velocity of its carriers is renormalized highly anisotropically in such a manner that the velocity is invariant along the periodic direction but is reduced the most along the perpendicular direction. Under a periodic scalar potential, new massless Dirac fermions are generated at the supercell Brillouin zone boundaries. Also, we show that if the strength of the applied scalar potential is sufficiently strong, new zero-energy modes may be generated. With the periodic scalar potential satisfying some special conditions, the energy dispersion near the Dirac point becomes quasi one-dimensional. On the other hand, for graphene under a one-dimensional periodic vector potential (resulting in a periodic magnetic field perpendicular to the graphene plane), the group velocity is reduced isotropically and monotonically with the strength of the potential.

cond-mat.mtrl-sci↗

arXiv2010

Graphene Dirac fermions in one-dimensional inhomogeneous field profiles: Transforming magnetic to electric field

We show that the low-energy electronic structure of graphene under a one-dimensional inhomogeneous magnetic field can be mapped into that of graphene under an electric field or vice versa. As a direct application of this transformation, we find that the carrier velocity in graphene is isotropically reduced under magnetic fields periodic along one direction with zero average flux. This counterintuitive renormalization has its origin in the pseudospin nature of graphene electronic states and is robust against disorder. In magnetic graphene superlattices with a finite average flux, the Landau level bandwidth at high fields exhibits an unconventional behavior of decreasing with increasing strength of the average magnetic field due to the linear energy dispersion of graphene. As another application of our transformation relation, we show that the transmission probabilities of an electron through a magnetic barrier in graphene can directly be obtained from those through an electrostatic barrier or vice versa.

cond-mat.mes-hall↗

arXiv2010

EPW: A program for calculating the electron-phonon coupling using maximally localized Wannier functions

EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier functions. EPW can calculate electron-phonon interaction self-energies, electron-phonon spectral functions, and total as well as mode-resolved electron-phonon coupling strengths. The calculation of the electron-phonon coupling requires a very accurate sampling of electron-phonon scattering processes throughout the Brillouin zone, hence reliable calculations can be prohibitively time-consuming. EPW combines the Kohn-Sham electronic eigenstates and the vibrational eigenmodes provided by the Quantum-ESPRESSO package [1] with the maximally localized Wannier functions provided by the wannier90 package [2] in order to generate electron-phonon matrix elements on arbitrarily dense Brillouin zone grids using a generalized Fourier interpolation. This feature of EPW leads to fast and accurate calculations of the electron-phonon coupling, and enables the study of the electron-phonon coupling in large and complex systems.

cond-mat.other↗

arXiv2010

Tunable Excitons in Biased Bilayer Graphene

Recent measurements have shown that a continuously tunable bandgap of up to 250 meV can be generated in biased bilayer graphene [Y. Zhang et al., Nature 459, 820 (2009)], opening up pathway for possible graphene-based nanoelectronic and nanophotonic devices operating at room temperature. Here, we show that the optical response of this system is dominated by bound excitons. The main feature of the optical absorbance spectrum is determined by a single symmetric peak arising from excitons, a profile that is markedly different from that of an interband transition picture. Under laboratory conditions, the binding energy of the excitons may be tuned with the external bias going from zero to several tens of meV's. These novel strong excitonic behaviors result from a peculiar, effective ``one-dimensional'' joint density of states and a continuously-tunable bandgap in biased bilayer graphene. Moreover, we show that the electronic structure (level degeneracy, optical selection rules, etc.) of the bound excitons in a biased bilayer graphene is markedly different from that of a two-dimensional hydrogen atom because of the pseudospin physics.

cond-mat.mtrl-sci↗

arXiv2010

Angle-resolved photoemission spectra of graphene from first-principles calculations

Angle-resolved photoemission spectroscopy (ARPES) is a powerful experimental technique for directly probing electron dynamics in solids. The energy vs. momentum dispersion relations and the associated spectral broadenings measured by ARPES provide a wealth of information on quantum many-body interaction effects. In particular, ARPES allows studies of the Coulomb interaction among electrons (electron-electron interactions) and the interaction between electrons and lattice vibrations (electron-phonon interactions). Here, we report ab initio simulations of the ARPES spectra of graphene including both electron-electron and electron-phonon interactions on the same footing. Our calculations reproduce some of the key experimental observations related to many-body effects, including the indication of a mismatch between the upper and lower halves of the Dirac cone.

cond-mat.mtrl-sci↗

arXiv2009

Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene

We present first-principles calculations of many-electron effects on the optical response of graphene, bilayer graphene, and graphite employing the GW-Bethe Salpeter equation approach. We find that resonant excitons are formed in these two-dimensional semimetals. The resonant excitons give rise to a prominent peak in the absorption spectrum near 4.5 eV with a different line shape and significantly redshifted peak position from those of an absorption peak arising from interband transitions in an independent quasiparticle picture. In the infrared regime, our calculated optical absorbance per graphene layer is approximately a constant, 2.4%, in agreement with recent experiments; additional low frequency features are found for bilayer graphene because of band structure effects.

cond-mat.mtrl-sci↗

arXiv2009

Landau Levels and Quantum Hall Effect in Graphene Superlattices

We show that, when graphene is subjected to an appropriate one-dimensional external periodic potential, additional branches of massless fermions are generated with nearly the same electron-hole crossing energy as that at the original Dirac point of graphene. Because of these new zero-energy branches, the Landau levels at charge neutral filling becomes 4(2N+1)-fold degenerate (with N=0,1,2,..., tunable by the potential strength and periodicity) with the corresponding Hall conductivity $σ_{xy}$ showing a step of size 4(2N+1)$e^2/h$. These theoretical findings are robust against variations in the details of the external potential and provide measurable signatures of the unusual electronic structure of graphene superlattices.

cond-mat.mes-hall↗

arXiv2009

A Tunable Phonon-Exciton Fano System in Bilayer Graphene

Interference between different possible paths lies at the heart of quantum physics. Such interference between coupled discrete and continuum states of a system can profoundly change its interaction with light as seen in Fano resonance. Here we present a unique many-body Fano system composed of a discrete phonon vibration and continuous electron-hole pair transitions in bilayer graphene. Mediated by the electron-phonon interactions, the excited state is described by new quanta of elementary excitations of hybrid phonon-exciton nature. Infrared absorption of the hybrid states exhibit characteristic Fano lineshapes with parameters renormalized by many-body interactions. Remarkably, the Fano resonance in bilayer graphene is continuously tunable through electrical gating. Further control of the phonon-exciton coupling may be achieved with an optical field exploiting the excited state infrared activity. This tunable phonon-exciton system also offers the intriguing possibility of a 'phonon laser' with stimulated phonon amplification generated by population inversion of band-edge electrons.

cond-mat.mes-hall↗