336 citations · 1.1k across the 12 of their papers we have counts for
12 papers
Advances of Machine Learning in Materials Science: Ideas and Techniques
Sue Sin Chong, Yi Sheng Ng, Hui-Qiong Wang +1
In this big data era, the use of large dataset in conjunction with machine learning (ML) has been increasingly popular in both industry and academia. In recent times, the field of…
Tuning the Magnetic and Electronic Properties of Strontium Titanate by Carbon Doping
Hui Zeng, Meng Wu, Hui-Qiong Wang +2
The magnetic and electronic properties of strontium titanate with different carbon dopant configurations are explored using first-principles calculations with a generalized gradien…
Review of borophene and its potential applications
Zhi-Qiang Wang, Tie-Yu Lü, Hui-Qiong Wang +2
Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, mater…
New crystal structure prediction of fully hydrogenated borophene by first principles calculations
Zhi-Qiang Wang, Tie-Yu Lü, Hui-Qiong Wang +2
New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that ha…
High anisotropy of fully hydrogenated borophene
Zhiqiang Wang, Tie-Yu Lü, Hui-Qiong Wang +2
We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strain…
Thermal conductivity of graphene kirigami: ultralow and strain robustness
Ning Wei, Yang Chen, Kun Cai +3
Kirigami structure, from the macro- to the nanoscale, exhibits distinct and tunable properties from original 2-dimensional sheet by tailoring. In present work, the extreme reductio…
High thermal conductivity of hexagonal boron nitride laminates
Jin-Cheng Zheng, Liang Zhang, Andrey V Kretinin +12
Two-dimensional materials are characterised by a number of unique physical properties which can potentially make them useful to a wide diversity of applications. In particular, the…
Force and heat current formulas for many-body potentials in molecular dynamics simulation with applications to thermal conductivity calculations
Zheyong Fan, Luiz Felipe C. Pereira, Hui-Qiong Wang +3
We derive expressions of interatomic force and heat current for many-body potentials such as the Tersoff, the Brenner, and the Stillinger-Weber potential used extensively in molecu…
Evolution Process of Wurtzite ZnO Films on Cubic MgO (001) Substrates: a Structural, Optical and Electronic Investigation of the Misfit Structures
Hua Zhou, Hui-Qiong Wang, Yaping Li +8
The interface between hexagonal ZnO films and cubic MgO (001) substrates, fabricated through molecular beam epitaxy, are thoroughly investigated. X-ray diffraction and (scanning) t…
Trends in bonding configuration at SiC/III-V semiconductor interfaces
Jin-Cheng Zheng, Hui-Qiong Wang, A. T. S. Wee +1
The structural and electronic properties of interfaces between beta-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are…
Structural and electronic properties of Al nanowires: an ab initio pseudopotential study
Jin-Cheng Zheng, Hui-Qiong Wang, A. T. S. Wee +1
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangement…
Possible complete miscibility of alloys
Jin-Cheng Zheng, Hui-Qiong Wang, A. T. S. Wee +1
The stabilities of alloys and related superlattices are investigated by ab initio pseudopotential calculations. We find that the superlattices…