arXiv subjects

Marvin L. Cohen

Publications and source records attributed to Marvin L. Cohen.

At least 55 records · Page 3Linked to original sources

arXiv2015

Spin-orbit-free Weyl-loop and Weyl-point semimetals in a stable three-dimensional carbon allotrope

Topological band theory has revolutionized our understanding of electronic structure of materials, in particular, a novel state - Weyl semimetal - has been predicted for systems with strong spin-orbit coupling (SOC). Here, a new class of Weyl semimetals, solely made of light elements with negligible SOC, is proposed. Our first-principles calculations show that conjugated p orbital interactions in a three-dimensional pure carbon network, termed interpenetrated graphene network, is sufficient to produce the same Weyl physics. This carbon allotrope has an exceptionally good structural stability. Its Fermi surface consists of two symmetry-protected Weyl loops with linear dispersion along perpendicular directions. Upon the breaking of inversion symmetry, each Weyl loop is reduced to a pair of Weyl points. The surface band of the network is nearly flat with a very large density of states at the Fermi level. It is reduced to Fermi arcs upon the symmetry breaking, as expected.

cond-mat.mtrl-sci↗

arXiv2015

Calculation of the specific heat of optimally K-doped BaFe$_2$As$_2$

The calculated specific heat of optimally K-doped BaFe$_2$As$_2$ in density functional theory is about five times smaller than that found in the experiment. We report that by adjusting the potential on the iron atom to be slightly more repulsive for electrons improves the calculated heat capacity as well as the structural, magnetic, and electronic properties of Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$. Applying the same correction to the antiferromagnetic state, we find that the electron-phonon coupling is strongly enhanced.

cond-mat.supr-con↗

arXiv2015

First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide

We present first-principles calculations of the coupling of quasiparticles to spin fluctuations in iron selenide and discuss which types of superconducting instabilities this coupling gives rise to. We find that strong antiferromagnetic stripe-phase spin fluctuations lead to large coupling constants for superconducting gaps with $s_\pm$-symmetry, but these coupling constants are significantly reduced by other spin fluctuations with small wave vectors. An accurate description of this competition and an inclusion of band structure and Stoner parameter renormalization effects lead to a value of the coupling constant for an $s_\pm$-symmetric gap which can produce a superconducting transition temperature consistent with experimental measurements.

cond-mat.mtrl-sci↗

arXiv2014

Ytterbium-driven strong enhancement of electron-phonon coupling in graphene

We present high-resolution angle-resolved photoemission spectroscopy study in conjunction with first principles calculations to investigate how the interaction of electrons with phonons in graphene is modified by the presence of Yb. We find that the transferred charges from Yb to the graphene layer hybridize with the graphene $π$ bands, leading to a strong enhancement of the electron-phonon interaction. Specifically, the electron-phonon coupling constant is increased by as much as a factor of 10 upon the introduction of Yb with respect to as grown graphene ($\leq$0.05). The observed coupling constant constitutes the highest value ever measured for graphene and suggests that the hybridization between graphene and the adatoms might be a critical parameter in realizing superconducting graphene.

cond-mat.supr-con↗

arXiv2014

Effect of spin fluctuations on quasiparticle excitations: first-principles theory and application to sodium and lithium

We present first-principles calculations for quasiparticle excitations in sodium and lithium including the effects of charge and spin fluctuations. We employ the Overhauser-Kukkonen form for the electron self energy arising from spin fluctuations and demonstrate that the coupling of electrons to spin fluctuations gives an important contribution to the quasiparticle lifetime, but does not significantly reduce the occupied bandwidth. Including correlation effects beyond the random-phase approximation in the screening from charge fluctuations yields good agreement with experiment.

cond-mat.mtrl-sci↗

arXiv2013

Atomically perfect torn graphene edges and their reversible reconstruction

The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer from atomic-scale defects, structural distortion, and unintended chemical functionalization, leading to unpredictable properties. Here we report that graphene edges fabricated by electron-beam-initiated mechanical rupture or tearing in high vacuum are clean and largely atomically perfect, oriented in either the armchair or zigzag direction. Via aberration-corrected transmission electron microscopy, we demonstrate reversible and extended pentagon-heptagon (5-7) reconstruction at zigzag edges, and explore experimentally and theoretically the dynamics of the transitions between configuration states. Good theoretical-experimental agreement is found for the flipping rates between 5-7 and 6-6 zigzag edge states. Our study demonstrates that simple ripping is remarkably effective in producing atomically clean, ideal terminations thus providing a valuable tool for realizing atomically-tailored graphene and facilitating meaningful experimental study.

cond-mat.mtrl-sci↗

arXiv2013

Theory of the Raman spectrum of rotated double-layer graphene

We study theoretically the Raman spectrum of the rotated double-layer graphene, consisting of two graphene layers rotated with respect to each other by an arbitrary angle θ. We find a relatively simple dependence of the Raman G peak intensity on the angle θ. On the other hand, the Raman 2D peak position, intensity, and width show a much more complicated dependence on the angle θ. We account for all of these effects, including dependence on the incoming photon energy, in good agreement with the experimental data. We find that it is sufficient to include the interaction between the graphene layers on the electronic degrees of freedom (resulting in the occurrence of van Hove singularities in the density of states). We assume that the phonon degrees of freedom are unaffected by the interaction between the layers. Furthermore, we decompose the Raman 2D peak into two components having very different linewidths; these widths are almost independent of the angle θ. The change in the intensity and the peak position of one of these two components gives insight into the dependence of the overall Raman 2D peak features as a function of the angle θ. Additionally, we show regions in the phonon spectrum giving rise to the Raman 2D peak signal. This work provides an insight into the interplay between the mechanical degree of freedom (angle θ) and the electronic degrees of freedom (singularities in the density of states) in rotated double-layer graphene. Additionally, this work provides a way to establish experimentally the value of the rotation angle θusing Raman spectroscopy measurement. This procedure becomes even more robust if one repeats the Raman spectroscopy measurement with a different incoming photon energy.

cond-mat.mes-hall↗

arXiv2013

Intermolecular interactions and substrate effects for an adamantane monolayer on the Au(111) surface

We study theoretically and experimentally the infrared (IR) spectrum of an adamantane monolayer on a Au(111) surface. Using a new STM-based IR spectroscopy technique (IRSTM) we are able to measure both the nanoscale structure of an adamantane monolayer on Au(111) as well as its infrared spectrum, while DFT-based ab initio calculations allow us to interpret the microscopic vibrational dynamics revealed by our measurements. We find that the IR spectrum of an adamantane monolayer on Au(111) is substantially modified with respect to the gas-phase IR spectrum. The first modification is caused by the adamantane--adamantane interaction due to monolayer packing and it reduces the IR intensity of the 2912 cm$^{-1}$ peak (gas phase) by a factor of 3.5. The second modification originates from the adamantane--gold interaction and it increases the IR intensity of the 2938 cm$^{-1}$ peak (gas phase) by a factor of 2.6, and reduces its frequency by 276 cm$^{-1}$. We expect that the techniques described here can be used for an independent estimate of substrate effects and intermolecular interactions in other diamondoid molecules, and for other metallic substrates.

cond-mat.mes-hall↗

arXiv2013

Imprint of transition metal d-orbitals on graphene Dirac cone

We investigate the influence of SiO2, Au, Ag, Cu, and Pt substrates on the Raman spectrum of graphene. Experiments reveal particularly strong modifications to the intensity, position, width, and shape of the Raman signal of graphene on platinum, compared to that of suspended graphene. The modifications strongly depend on the relative orientation of the graphene and platinum lattices. These observations are theoretically investigated and shown to originate from hybridization of electronic states in graphene and d-orbitals in platinum. It is expected that, quite generally, hybridization between graphene and any material with d-orbitals near the Fermi level will result in an imprint on the graphene Dirac cone which depends sensitively on the relative orientation of the respective lattices.

cond-mat.mtrl-sci↗

arXiv2013

Surface Atom Motion to Move Iron Nanocrystals through Constrictions in Carbon Nanotubes under the Action of an Electric Current

Under the application of electrical currents, metal nanocrystals inside carbon nanotubes can be bodily transported. We examine experimentally and theoretically how an iron nanocrystal can pass through a constriction in the carbon nanotube with a smaller cross-sectional area than the nanocrystal itself. Remarkably, through in situ transmission electron imaging and diffraction, we find that, while passing through a constriction, the nanocrystal remains largely solid and crystalline and the carbon nanotube is unaffected. We account for this behavior by a pattern of iron atom motion and rearrangement on the surface of the nanocrystal. The nanocrystal motion can be described with a model whose parameters are nearly independent of the nanocrystal length, area, temperature, and electromigration force magnitude. We predict that metal nanocrystals can move through complex geometries and constrictions, with implications for both nanomechanics and tunable synthesis of metal nanoparticles.

cond-mat.mes-hall↗

arXiv2013

Theoretical study of solid iron nanocrystal movement inside a carbon nanotube

We use a first-principles based kinetic Monte Carlo simulation to study the movement of a solid iron nanocrystal inside a carbon nanotube driven by the electrical current. The origin of the iron nanocrystal movement is the electromigration force. Even though the iron nanocrystal appears to be moving as a whole, we find that the core atoms of the nanocrystal is completely stationary, and only the surface atoms are moving. Movement in the contact region with the carbon nanotube is driven by electromigration forces, and the movement on the remaining surfaces is driven by diffusion. Results of our calculations also provide a simple model which can predict the center of mass speed of the iron nanocrystal over a wide range of parameters. We find both qualitative and quantitative agreement of the iron nanocrystal center of mass speed with experimental data.

cond-mat.mes-hall↗

arXiv2012

Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer

The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First principles techniques based on the pseudopotential density functional approach and the local spin density approximation are utilized. Our findings show that the experimentally observed shape of the Fermi surface is best described by the checkerboard AFM spin pattern. To explore the underlying pairing mechanism, we study the evolution of the non-magnetic to the AFM-ordered structures under constrained magnetization. We estimate the strength of electronic coupling to magnetic excitations involving an increase in local moment and, separately, a partial moment transfer from one Fe atom to another. We also show that the charge doping in the FeSe can lead to an increase in the density of states at the Fermi level and possibly produce higher superconducting transition temperatures.

cond-mat.supr-con↗

arXiv2012

BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures

BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, OCTOPUS and SIESTA. The package can be used to compute the electronic and optical properties of a wide variety of material systems from bulk semiconductors and metals to nanostructured materials and molecules. The package scales to 10,000's of CPUs and can be used to study systems containing up to 100's of atoms.

cond-mat.mtrl-sci↗

arXiv2012

Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach

Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self energy. We propose a scheme to reduce the summation over empty states by the use of a modified static-remainder approximation, which is simple to implement and yields accurate self energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals.

cond-mat.mtrl-sci↗

arXiv2012

Raman spectroscopy study of rotated double-layer graphene: Misorientation-angle dependence of electronic structure

We present a systematic Raman study of unconventionally-stacked double-layer graphene, and find that the spectrum strongly depends on the relative rotation angle between layers. Rotation-dependent trends in the position, width and intensity of graphene 2D and G peaks are experimentally established and accounted for theoretically. Our theoretical analysis reveals that changes in electronic band structure due to the interlayer interaction, such as rotational-angle dependent Van Hove singularities, are responsible for the observed spectra features. Our combined experimental and theoretical study provides a deeper understanding of the electronic band structure of rotated double-layer graphene, and leads to a practical way to identify and analyze rotation angles of misoriented double-layer graphene.

cond-mat.mes-hall↗

arXiv2012

Phonon-assisted optical absorption in silicon from first principles

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indirect absorption is in very good agreement with experimental measurements for a range of temperatures. Moreover, our method can accurately determine the optical absorption spectrum of silicon in the visible range, an important process for optoelectronic and photovoltaic applications that cannot be addressed with simple models. The computational formalism is quite general and can be used to understand the phonon-assisted absorption processes in general.

cond-mat.mtrl-sci↗

arXiv2011

Multi-particle Auger dissociation of excitons in shallow doped carbon nanotubes

Shallow hole-doping in small diameter single-wall carbon nanotubes by H$_2$O$_2$ is shown to result in delocalized excited state quenching with no effects on the ground state absorption spectrum. To account for this process, the dissociation of excitons by shallow level electronic impurities is predicted to occur by multi-particle Auger decay. This mechanism, which relies on the chirality of the electronic states, causes the exciton to decay into electron-hole pairs with very high efficiencies.

cond-mat.mes-hall↗

arXiv2011

Superconductivity near lattice instability: the case of NbC$_{1-x}$N$_x$ and NbN

Using density functional theory within the local density approximation we report a study of the electron-phonon coupling in NbC$_{1-x}$N$_x$ and NbN crystals in the rocksalt structure. The Fermi surface of these systems exhibits important nesting. The associated Kohn anomaly greatly increases the electron-phonon coupling and induces a structural instability when the electronic density of states reaches a critical value. Our results reproduce the observed rise in $T_{c}$ from 11.2 K to 17.3 K as the nitrogen doping is increased in NbC$_{1-x}$N$_x$. To further understand the contribution of the structural instability to the rise of the superconducting temperature, we develop a model for the Eliashberg spectral function in which the effect of the unstable phonons is set apart. We show that this model together with the McMillan formula can reproduce the increase of $T_{c}$ near the structural phase transition.

cond-mat.supr-con↗