arXiv subjects

Enge Wang

Publications and source records attributed to Enge Wang.

27 records · Page 2Linked to original sources

arXiv2013

First-principles Approaches to Simulate Lithiation in Silicon Electrodes

Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting opportunities for the use of Si in energy storage devices. The mechanism of lithium insertion and the interaction between Li and the Si electrode must be understood at the atomic level; this understanding can be achieved by first-principles simulation. Here, first-principles computations of lithiation in silicon electrodes are reviewed. The review focuses on three aspects: the various properties of bulk Li-Si compounds with different Li concentrations, the electronic structure of Si nanowires and Li insertion behavior in Si nanowires, and the dynamic lithiation process at the Li/Si interface. Potential study directions in this research field and difficulties that the field still faces are discussed at the end.

cond-mat.mtrl-sci↗

arXiv2012

Quantum simulation of low-temperature metallic liquid hydrogen

Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low temperature liquid state might be non-molecular and metallic, although evidence for such behaviour is lacking. Here, we report results for hydrogen at high pressures using ab initio path-integral molecular dynamics methods, which include a description of the quantum motion of the protons at finite temperatures. We have determined the melting temperature as a function of pressure by direct simulation of the coexistence of the solid and liquid phases and have found an atomic solid phase from 500 to 800 GPa which melts at <200 K. Beyond this and up to pressures of 1200 GPa a metallic atomic liquid is stable at temperatures as low as 50 K. The quantum motion of the protons is critical to the low melting temperature in this system as ab initio simulations with classical nuclei lead to a considerably higher melting temperature of \sim300 K across the entire pressure range considered.

cond-mat.mtrl-sci↗

arXiv2012

Self-Assembly of Glycine on Cu (001): the Tales of Polarity and Temperature

Glycine on Cu(001) is used as an example to illustrate the critical role of molecular polarity and finite temperature effect in self-assembly of biomolecules at a metal surface. A unified picture for glycine self-assembly on Cu(001) is derived based on full polarity compensation considerations, implemented as a generic rule. Temperature plays a non-trivial role: the ground-state structure at 0 K is absent at room temperature, where intermolecular hydrogen bonding overweighs competing molecule-substrate interactions. The unique p(2X4) structure from the rule is proved as the most stable one by ab initio molecular dynamics at room temperature, and its STM images and anisotropic free-electron-like dispersion are in excellent agreement with experiments. Moreover, the rich self-assembling patterns including the heterochiral and homochiral phases, and their interrelationships are entirely governed by the same mechanism.

cond-mat.mtrl-sci↗

arXiv2012

Opposite Changes in Gap Width of Opposite Spin States Induced by Rashba Effect in Anti-ferromagnetic Graphene on Ni(111)

Graphene is a promising candidate for applications in spintronics. In this paper, Density Functional Theory method is used to calculate the band structure and magnetic properties of graphene on Ni(111). Our results show that once there is antiferromagnetic order in graphene, an external electric field at the order of 10^9 V/m can induce a gap width difference of tens of meV for opposite spin states near the Fermi surface.

cond-mat.mtrl-sci↗

arXiv2011

MoS_2 as an ideal material for valleytronics: valley-selective circular dichroism and valley Hall effect

A two-dimensional honeycomb lattice harbors a pair of inequivalent valleys in the k-space electronic structure, in the vicinities of the vertices of a hexagonal Brillouin zone, K}$_{\pm}$. It is particularly appealing to exploit this emergent degree of freedom of charge carriers, in what is termed "valleytronics", if charge carrier imbalance between the valleys can be achieved. The physics of valley polarization will make possible electronic devices such as valley filter and valley valve, and optoelectronic Hall devices, all very promising for next-generation electronic and optoelectronic applications. The key challenge lies with achieving valley imbalance, of which a convincing demonstration in a two-dimensional honeycomb structure remains evasive, while there are only a handful of examples for other materials. We show here, using first principles calculations, that monolayer MoS_2, a novel two-dimensional semiconductor with a 1.8 eV direct band gap, is an ideal material for valleytronics by valley- selective circular dichroism, with ensuing valley polarization and valley Hall effect.

cond-mat.mtrl-sci↗

arXiv2009

Magnetoelectric Coupling and Electric Control of Magnetization in Ferromagnet-Ferroelectric-Metal Superlattices

Ferromagnet-ferroelectric-metal superlattices are proposed to realize the large room-temperature magnetoelectric effect. Spin dependent electron screening is the fundamental mechanism at the microscopic level. We also predict an electric control of magnetization in this structure. The naturally broken inversion symmetry in our tri-component structure introduces a magnetoelectric coupling energy of $P M^2$. Such a magnetoelectric coupling effect is general in ferromagnet-ferroelectric heterostructures, independent of particular chemical or physical bonding, and will play an important role in the field of multiferroics.

cond-mat.mes-hall↗

arXiv2008

Highly Conducting Graphene Sheets and Langmuir-Blodgett Films

Graphene is an intriguing material with properties that are distinct from those of other graphitic systems. The first samples of pristine graphene were obtained by peeling off and epitaxial growth. Recently, the chemical reduction of graphite oxide was used to produce covalently functionalized single-layer graphene oxide. However, chemical approaches for the large-scale production of highly conducting graphene sheets remain elusive. Here, we report that the exfoliation-reintercalation-expansion of graphite can produce high-quality single-layer graphene sheets stably suspended in organic solvents. The graphene sheets exhibit high electrical conductance at room and cryogenic temperatures. Large amounts of graphene sheets in organic solvents are made into large transparent conducting films by Langmuir-Blodgett assembly in a layer-by-layer manner. The chemically derived high quality graphene sheets could lead to future scalable graphene devices.

cond-mat.mtrl-sci↗

arXiv2003

First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe

We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states. The theory is able to account for both dc and magneto-optical Hall conductivities with no adjustable parameters.

cond-mat.mes-hall↗

arXiv2000

Morphological Symmetry Breaking During Epitaxial Growth at Grazing Incidence

It is shown that, in submonolayer growth at off-normal incidence, even much less than one percent of transfer from the condensation energy of the deposited atoms into adatom motion is sufficient to induce a net adatom current from the illuminated edge of a two-dimensional island to the other edges, thereby breaking the island symmetry. Such a symmetry breaking phenomenon is most pronounced for deposition at grazing incidence. Comparison between our theoretical predictions and existing experimental results confirms the general validity of the model.

cond-mat.mtrl-sci↗