arXiv subjects

Jia-An Yan

Publications and source records attributed to Jia-An Yan.

25 records · Page 2Linked to original sources

arXiv2012

Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities

Electron-phonon coupling (EPC) in bilayer graphene (BLG) at different doping levels is studied by first-principles calculations. The phonons considered are long-wavelength high-energy symmetric (S) and antisymmetric (AS) optical modes. Both are shown to have distinct EPC-induced phonon linewidths and frequency shifts as a function of the Fermi level $E_F$. We find that the AS mode has a strong coupling with the lowest two conduction bands when the Fermi level $E_F$ is nearly 0.5 eV above the neutrality point, giving rise to a giant linewidth (more than 100 cm$^{-1}$) and a significant frequency softening ($\sim$ 60 cm$^{-1}$). Our \emph{ab initio} calculations show that the origin of the dramatic change arises from the unusual band structure in BLG. The results highlight the band structure effects on the EPC in BLG in the high carrier density regime.

cond-mat.mtrl-sci↗

arXiv2011

Enhanced Optical Conductivity Induced by Surface States in ABC-stacked Few-Layer Graphene

The surface states of ABC-stacked few-layer graphene (FLG) are studied based on density-functional theory. These states form flat bands near the Fermi level, with the k-space range increasing with the layer number. Based on a tight-binding model, the characteristics of these surface states and their evolution with respect to the number of layers are examined. The infrared optical conductivity is then calculated within the single-particle excitation picture. We show that the surface states introduce unique peaks at around 0.3 eV in the optical conductivity spectra of ABC-stacked FLG when the polarization is parallel to the sheets, in good agreement with recent experimental measurement. Furthermore, as the layer number increases, the absorption amplitude is greatly enhanced and the peak position red-shifts, which provides a feasible way to identify the number of layers for ABC-stacked FLG using optical conductivity measurements.

cond-mat.mtrl-sci↗

arXiv2009

Structural and Electronic Properties of Oxidized Graphene

We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified, which contain epoxide and hydroxyl groups in close proximity with each other. Different arrangements of these units yield an LDA band gap over a range of a few eV. These results suggest the possibility of creating and tuning the band gap in graphene by varying the oxidation level and the relative amount of epoxide and hydroxyl functional groups on the surface.

cond-mat.mes-hall↗

arXiv2009

Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene

The phonon dispersions of monolayer and few-layer graphene (AB bilayer, ABA and ABC trilayers) are investigated using the density-functional perturbation theory (DFPT). Compared with the monolayer, the optical phonon $E_{2g}$ mode at $Γ$ splits into two and three doubly degenerate branches for bilayer and trilayer graphene, respectively, due to the weak interlayer coupling. These modes are of various symmetry and exhibit different sensitivity to either Raman or infrared (IR) measurements (or both). The splitting is found to be 5 cm$^{-1}$ for bilayer and 2 to 5 cm$^{-1}$ for trilayer graphene. The interlayer coupling is estimated to be about 2 cm$^{-1}$. We found that the highest optical modes at K move up by about 12 cm$^{-1}$ for bilayer and 18 cm$^{-1}$ for trilayer relative to monolayer graphene. The atomic displacements of these optical eigenmodes are analyzed.

cond-mat.mtrl-sci↗

arXiv2009

Electron-Phonon Interactions for Optical Phonon Modes in Few-Layer Graphene

We present a first-principles study of the electron-phonon (e-ph) interactions and their contributions to the linewidths for the optical phonon modes at $Γ$ and K in one to three-layer graphene. It is found that due to the interlayer coupling and the stacking geometry, the high-frequency optical phonon modes in few-layer graphene couple with different valence and conduction bands, giving rise to different e-ph interaction strengths for these modes. Some of the multilayer optical modes derived from the $Γ$-$E_{2g}$ mode of monolayer graphene exhibit slightly higher frequencies and much reduced linewidths. In addition, the linewidths of K-$A'_1$ related modes in multilayers depend on the stacking pattern and decrease with increasing layer numbers.

cond-mat.mtrl-sci↗

arXiv2007

Electronic and Vibrational Properties of gamma-AlH3

Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $α$-AlH_3 is found to be the most stable with a hexagonal structure. Recent experimental studies on $γ$-AlH_3 reported an orthorhombic structure with a unique double-bridge bond between certain Al and H atoms. This was not found in $α$-AlH_3 or other polymorphs. Using density functional theory, we have investigated the energetics, and the structural, electronic, and phonon vibrational properties for the newly reported $γ$-AlH_3 structure. The current calculation concludes that $γ$-AlH_3 is less stable than $α$-AlH_3 by 2.1 KJ/mol. Interesting binding features associated with the unique geometry of $γ$-AlH3 are discussed from the calculated electronic properties and phonon vibrational modes. The binding of H-s with higher energy Al-p,d orbitals is enhanced within the double-bridge arrangement, giving rise to a higher electronic energy for the system. Distinguishable new features in the vibrational spectrum of $γ$-AlH_3 were attributed to the double-bridge and hexagonal-ring structures.

cond-mat.mtrl-sci↗

arXiv2003

A numeraire-free and original probability based framework for financial markets

In this paper, we introduce a numeraire-free and original probability based framework for financial markets. We reformulate or characterize fair markets, the optional decomposition theorem, superhedging, attainable claims and complete markets in terms of martingale deflators, present a recent result of Kramkov and Schachermayer (1999, 2001) on portfolio optimization and give a review of utility-based approach to contingent claim pricing in incomplete markets.

math.PR↗