arXiv subjects

Marvin L. Cohen

Publications and source records attributed to Marvin L. Cohen.

At least 73 records · Page 4Linked to original sources

arXiv2010

Selective Functionalization of Halogens on Zigzag Graphene Nanoribbons: A Route to the Separation of Zigzag Graphene Nanoribbons

Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through chemisorption on the zigzag edge carbon atoms with a binding energy of ~1-5 eV and their adsorption on a perfect zigzag edge is preferred, in sharp contrast to physisorption on the armchair edge and elsewhere where they adsorb with a binding energy of ~0.07 eV. We suggest that our findings would be utilized for an approach to the separation of zigzag graphene nanoribbons with regular edges with the change of the solubility of the functionalized nanoribbons.

cond-mat.mtrl-sci↗

arXiv2010

Gate-Controlled Ionization and Screening of Cobalt Adatoms on a Graphene Surface

We describe scanning tunneling spectroscopy (STS) measurements performed on individual cobalt (Co) atoms deposited onto backgated graphene devices. We find that Co adatoms on graphene can be ionized by either the application of a global backgate voltage or by the application of a local electric field from a scanning tunneling microscope (STM) tip. Large screening clouds are observed to form around Co adatoms ionized in this way, and we observe that some intrinsic graphene defects display a similar behavior. Our results provide new insight into charged impurity scattering in graphene, as well as the possibility of using graphene devices as chemical sensors.

cond-mat.mtrl-sci↗

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

Spin squeezing of high-spin, spatially extended quantum fields

Investigations of spin squeezing in ensembles of quantum particles have been limited primarily to a subspace of spin fluctuations and a single spatial mode in high-spin and spatially extended ensembles. Here, we show that a wider range of spin-squeezing is attainable in ensembles of high-spin atoms, characterized by sub-quantum-limited fluctuations in several independent planes of spin-fluctuation observables. Further, considering the quantum dynamics of an $f=1$ ferromagnetic spinor Bose-Einstein condensate, we demonstrate theoretically that a high degree of spin squeezing is attained in multiple spatial modes of a spatially extended quantum field, and that such squeezing can be extracted from spatially resolved measurements of magnetization and nematicity, i.e.\ the vector and quadrupole magnetic moments, of the quantum gas. Taking into account several experimental limitations, we predict that the variance of the atomic magnetization and nematicity may be reduced as far as 20 dB below the standard quantum limits.

cond-mat.quant-gas↗

arXiv2010

Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage

We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10 A without clustering of the Ca atoms, and up to six H2 molecules can bind to a Ca atom with a binding energy of ~0.2 eV/H2. A Ca-decorated zigzag graphene nanoribbon (ZGNR) can reach the gravimetric capacity of ~5 wt % hydrogen. We also consider various edge geometries of the graphene for Ca dispersion.

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

GW method with the self-consistent Sternheimer equation

We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations, and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency-dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Pade' approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions.

cond-mat.mtrl-sci↗

arXiv2009

Fermi surfaces and quantum oscillations in underdoped high-Tc superconductors YBa2Cu3O6.5 and YBa2Cu4O8

We study underdoped high-Tc superconductors YBa2Cu3O6.5 and YBa2Cu4O8 using first-principles pseudopotential methods with additional Coulomb interactions at the Cu atoms, and obtain Fermi-surface pocket areas in close agreement with measured Shubnikov-de Haas and de Haas-van Alphen oscillations. With antiferromagnetic order in CuO2 planes, stable in the calculations, small hole pockets are formed near the so-called Fermi-arc positions in the Brillouin zone which reproduce the low-frequency oscillations. A large electron pocket, necessary for the negative Hall coefficient, is also formed in YBa2Cu3O6.5, giving rise to the high-frequency oscillations as well. Effective masses and specific heats are also calculated and compared with measurements. Our results highlight the important role of magnetic order in the electronic structure of underdoped high-Tc superconductors.

cond-mat.supr-con↗

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

Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory

Superconducting properties of hypothetical simple hexagonal CaB2 are studied using the fully anisotropic Eliashberg formalism based on electronic and phononic structures and electron-phonon interactions which are obtained from ab initio pseudopotential density functional calculations. The superconducting transition temperature Tc, the superconducting energy gap Delta(k) on the Fermi surface, and the specific heat are obtained and compared with corresponding properties of MgB2. Our results suggest that CaB2 will have a higher Tc and a stronger two-gap nature, with a larger Delta(k) in the sigma bands but a smaller Delta(k) in the pi bands than MgB2.

cond-mat.supr-con↗

arXiv2009

Optimizing Anharmonicity in Nanoscale Weak Link Josephson Junction Oscillators

Josephson tunnel junctions are widely used as nonlinear elements in superconducting circuits such as low noise amplifiers and quantum bits. However, microscopic defects in the oxide tunnel barrier can produce low and high frequency noise which can potentially limit the coherence times and quality factors of resonant circuits. Weak link Josephson junctions are an attractive alternative provided that sufficient nonlinearity can be engineered. We compute the current phase relation for superconducting weak links, with dimensions comparable to the zero temperature coherence length, connected to two and three dimensional superconducting electrodes. Our results indicate that 50-100 nm long aluminum nanobridges connected with three dimensional banks can be used to construct nonlinear oscillators for bifurcation amplification. We also show that under static current bias, these oscillators have a sufficiently anharmonic energy level structure to form a qubit. Such weak link junctions thus present a practical new route for realizing sensitive quantum circuits.

cond-mat.supr-con↗

arXiv2009

Theory of domain formation in inhomogeneous ferromagnetic dipolar condensates

Recent experimental studies of $^{87}$Rb spinor Bose Einstein condensates have shown the existence of a magnetic field driven quantum phase transition accompanied by structure formation on the ferromagnetic side of the transition. In this theoretical study we examine the dynamics of the unstable modes following the transition taking into account the effects of the trap, non-linearities, finite temperature and dipole-dipole interactions. Starting from an initial state which includes quantum fluctuations, we attempt to make quantitative comparisons with recent experimental data on this system and estimate the contribution of quantum zero-point fluctuations to the domain formation. Finally, using the strong anisotropy of the trap, we propose ways to observe directly the effects of dipole-dipole interactions on the spinor condensate dynamics.

cond-mat.quant-gas↗

arXiv2009

First-Principles Study of Electron Linewidths in Graphene

We present first-principles calculations of the linewidths of low-energy quasiparticles in n-doped graphene arising from both the electron-electron and the electron-phonon interactions. The contribution to the electron linewidth arising from the electron-electron interactions vary significantly with wavevector at fixed energy; in contrast, the electron-phonon contribution is virtually wavevector-independent. These two contributions are comparable in magnitude at a binding energy of ~0.2 eV, corresponding to the optical phonon energy. The calculated linewidths, with both electron-electron and electron-phonon interactions included, explain to a large extent the linewidths seen in recent photoemission experiments.

cond-mat.mtrl-sci↗

arXiv2009

Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage

Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca atom each with a desirable binding energy of ~0.2 eV/H2. The hybridization of the empty Ca 3d states with the H2 sigma states contributes to the H2 binding, and Ca clustering is suppressed by preferential binding of Ca atoms to doped boron and defect sites dispersed on carbon nanotubes. We also show that individual Ca-decorated B-doped CNTs with a concentration of ~6 at. % B doping can reach the gravimetric capacity of ~5 wt % hydrogen.

cond-mat.mtrl-sci↗

arXiv2008

Electron-Phonon Interactions in Graphene, Bilayer Graphene, and Graphite

Using first-principles techniques, we calculate the renormalization of the electron Fermi velocity and the vibrational lifetimes arising from electron-phonon interactions in doped bilayer graphene and in graphite and compare the results with the corresponding quantities in graphene. For similar levels of doping, the Fermi velocity renormalization in bilayer graphene and in graphite is found to be approximately 30% larger than that in graphene. In the case of bilayer graphene, this difference is shown to arise from the interlayer interaction. We discuss our findings in the light of recent photoemission and Raman spectroscopy experiments.

cond-mat.mtrl-sci↗

arXiv2008

New Generation of Massless Dirac Fermions in Graphene under External Periodic Potentials

We show that new massless Dirac fermions are generated when a slowly varying periodic potential is applied to graphene. These quasiparticles, generated near the supercell Brillouin zone boundaries with anisotropic group velocity, are different from the original massless Dirac fermions. The quasiparticle wavevector (measured from the new Dirac point), the generalized pseudospin vector, and the group velocity are not collinear. We further show that with an appropriate periodic potential of triangular symmetry, there exists an energy window over which the only available states are these quasiparticles, thus, providing a good system to probe experimentally the new massless Dirac fermions. The required parameters of external potentials are within the realm of laboratory conditions.

cond-mat.mes-hall↗

arXiv2008

Electron Beam Supercollimation in Graphene Superlattices

Although electrons and photons are intrinsically different, importing useful concepts in optics to electronics performing similar functions has been actively pursued over the last two decades. In particular, collimation of an electron beam is a long-standing goal. We show that ballistic propagation of an electron beam with virtual no spatial spreading or diffraction, without a waveguide or external magnetic field, can be achieved in graphene under an appropriate class of experimentally feasible one-dimensional external periodic potentials. The novel chiral quasi-one-dimensional metallic state that the charge carriers are in originates from a collapse of the intrinsic helical nature of the charge carriers in graphene owing to the superlattice potential. Beyond providing a new way to constructing chiral one-dimensional states in two dimensions, our findings should be useful in graphene-based electronic devices (e.g., for information processing) utilizing some of the highly developed concepts in optics.

cond-mat.mes-hall↗