arXiv subjects

Huijun Liu

Publications and source records attributed to Huijun Liu.

22 records · Page 2Linked to original sources

arXiv2017

Effects of biaxial strain on the electronic structures and band topologies of group-V elemental monolayers

Using first-principles calculations, we systematically investigate the electronic structures and band topologies of four kinds of group-V elemental (P, As, Sb and Bi) monolayers with buckled honeycomb structure. It is found that all these monolayers can change from semiconducting to semimetallic under compressive strain. If a tensile strain is however applied, the P, As and Sb monolayers undergo phase transition from topologically trivial to non-trivial regime, whereas the topological insulating nature of Bi monolayer remains unchanged. With tunability of the band gaps and band topologies, it can be expected that these elemental monolayers could be promising candidates for future optoelectronic and spintronic applications.

cond-mat.mes-hall↗

arXiv2016

Phonon-limited electrical transport properties of intermetallic compound YbAl3 from first-principles calculations

We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional perturbation theory and Wannier interpolation techniques which can effectively treat the electron-phonon scattering. Our calculated transport coefficients of YbAl3 are in reasonable agreement with the experimentally measured results. Strikingly, we discover that in evaluating the Seebeck coefficient of YbAl3, the scattering term has a larger contribution than the band term and should be explicitly considered in the calculations, especially for the case with localized bands near the Fermi level. Moreover, we demonstrate that by reducing the sample size to less than ~30 nm, the electronic thermal conductivity of YbAl3 can be sufficiently suppressed so that the thermoelectric figure of merit can be further enhanced.

cond-mat.mes-hall↗

arXiv2016

Maximizing the thermoelectric performance of topological insulator Bi2Te3 films in the few-quintuple layer regime

Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in the few-quintuple layer regime. We discover that the delicate competitions between the surface and bulk contributions, coupled with the overall quantum size effects, lead to a novel and generic non-monotonous dependence of ZT on the film thickness. In particular, when the system crosses into the topologically non-trivial regime upon increasing the film thickness, the much longer surface relaxation time associated with the robust nature of the topological surface states results in a maximal ZT value, which can be further optimized to ~2.0 under physically realistic conditions. We also reveal the appealing potential of bridging the long-standing ZT asymmetry of p- and n-type Bi2Te3 systems.

cond-mat.mes-hall↗

arXiv2012

Determination of the forms of calcium present in coal chars by Ca K-edge XANES with Synchrotron Radiation

This work is concerned with the Ca transformations during the pyrolysis of Ca(OH)2 or CaCO3-added coals. Ca K-edge X-ray absorption near edge structure (XANES) spectroscopy was applied to determine the forms of Ca in chars prepared from the pyrolysis of Ca-added coal. Results showed that Ca(OH)2 and CaSO4 existed in both the Ca(OH)2-added chars and the CaCO3-added chars, while CaS and CaO only existed in the chars prepared from the Ca(OH)2-added coal. Moreover, it was found that carboxyl Ca was formed during pyrolysis for either the Ca(OH)2-added coal or the CaCO3-added coals.

physics.chem-ph↗