Showing 2012 · cond-mat.mtrl-sciShow all

16 papers · 2 filters

cond-mat.mtrl-sci2012★ 22 cited

Crystal structure and epitaxy of Bi2Te3 films grown on Si

Jihwey Park, Yeong-Ah Soh, G. Aeppli +5

We report comprehensive x-ray diffraction studies of the crystal structure and epitaxy of thin films of the topological insulator Bi2Te3 grown on Si (1 1 1). The films are single c…

cond-mat.mtrl-sci2012★ 7 cited

Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme

Bin Shao, Hong Liu, Jian Wu +1

The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The results shows that the system is magnetic with the magnet…

cond-mat.mtrl-sci2012★ 2 cited

Ab initio study of magnetic anisotropy in cobalt doped zinc oxide with electron-filling

Bin Shao, Min Feng, Hong Liu +2

Based on first-principles calculation, it has been predicted that the magnetic anisotropy energy (MAE) in Co-doped ZnO (Co:ZnO) depends on electron-filling. Results show that the c…

cond-mat.mtrl-sci2012★ 133 cited

Electronic Strengthening of Graphene by Charge Doping

Chen Si, Wenhui Duan, Zheng Liu +1

Graphene is known as the strongest 2D material in nature, yet we show that moderate charge doping of either electrons or holes can further enhance its ideal strength by up to ~17%,…

cond-mat.mtrl-sci2012★ 59 cited

Statistical Kinetics of Phase-Transforming Nanoparticles in LiFePO4 Porous Electrodes

Peng Bai, Guangyu Tian

Using a simple mathematical model, we demonstrate that statistical kinetics of phase-transforming nanoparticles in porous electrodes results in macroscopic non-monotonic transient…

cond-mat.mtrl-sci2012★ 5 cited

Determination of incommensurate modulated structure in Bi2Sr1.6La0.4CuO6+δ by aberration-corrected transmission electron microscopy

Binghui Ge, Yumei Wang, Fanghua Li +5

Incommensurate modulated structure (IMS) in Bi2Sr1.6La0.4CuO6+δ (BSLCO) has been studied by aberration corrected transmission electron microscopy in combination with high-dimension…

cond-mat.mtrl-sci2012★ 26 cited

Interplay between Quantum Size Effect and Strain Effect on Growth of Nanoscale Metal Thin Film

Miao Liu, Yong Han, Lin Tang +3

We develop a theoretical framework to investigate the interplay between quantum size effect (QSE) and strain effect on the stability of metal nanofilms. The QSE and strain effect a…

cond-mat.mtrl-sci2012★ 9 cited

External uniform electric field removing flexoelectric effect in epitaxial ferroelectric thin films

Hao Zhou, Jiawang Hong, Yihui Zhang +3

Using the modified Landau-Ginsburg-Devonshire thermodynamic theory, it is found that the coupling between stress gradient and polarization, or flexoelectricity, has significant eff…

cond-mat.mtrl-sci2012

Interlayer shear strength of single crystalline graphite

Ze Liu, Shoumo Zhang, Jiarui Yang +3

Reported values (0.2 MPa ~ 7.0 GPa) of the interlayer shear strength (ISS) of graphite are very dispersed. The main challenge to obtain a reliable value of ISS is the lack of preci…

cond-mat.mtrl-sci2012★ 32 cited

Flexoelectricity induced increase of critical thickness in epitaxial ferroelectric thin films

Hao Zhou, Jiawang Hong, Yihui Zhang +3

Flexoelectricity describes the coupling between polarization and strain/stress gradients in insulating crystals. In this paper, using the Landau-Ginsburg-Devonshire phenomenologica…

cond-mat.mtrl-sci2012★ 18 cited

Cluster Expansion of Electronic Excitations: Application to fcc Ni-Al Alloys

H. Y. Geng, M. H. F. Sluiter, N. X. Chen

The cluster expansion method is applied to electronic excitations and a set of effective cluster density of states (ECDOS) are defined, analogous to effective cluster interactions…

cond-mat.mtrl-sci2012★ 11 cited

Order-disorder Effects on Equation of State in FCC Ni-Al Alloys

H. Y. Geng, M. H. F. Sluiter, N. X. Chen

Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective c…

cond-mat.mtrl-sci2012★ 15 cited

Hybrid expansions for local structural relaxations

H. Y. Geng, M. H. F. Sluiter, N. X. Chen

A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional all…

cond-mat.mtrl-sci2012★ 13 cited

Shock Induced Order-disorder Transformation in Ni3Al

H. Y. Geng, N. X. Chen, M. H. F. Sluiter

The Hugoniot of Ni3Al with L12 structure is calculated with an equation of state (EOS) based on a cluster expansion and variation method from first principles. It is found that an…

cond-mat.mtrl-sci2012★ 21 cited

First-principles equation of state and phase stability for the Ni-Al system under high pressures

H. Y. Geng, N. X. Chen, M. H. F. Sluiter

The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temper…

cond-mat.mtrl-sci2012★ 1.5k cited

Topological Crystalline Insulators in the SnTe Material Class

Timothy H. Hsieh, Hsin Lin, Junwei Liu +3

Topological crystalline insulators are new states of matter in which the topological nature of electronic structures arises from crystal symmetries. Here we predict the first mater…