622 citations · 1.9k across the 20 of their papers we have counts for
20 papers
Structural Instability and Magnetism of Superconducting KCrAs
Guangzong Xing, Ling Shang, Yuhao Fu +4
We find a lattice instability in the superconductor KCrAs, corresponding to a distortion of the Cr metallic wires in the crystal structure. This distortion couples strongly…
Hydrogen-bond relaxation dynamics: Resolving mysteries of water ice
Yongli Huang, Xi Zhang, Chang Q Sun
We examined O:H-O bond relaxation under compression,heating,molecular undercoordination and claimed a universal resolution to the best-known mysteries of water ice such as ice foat…
Electronic fitness function for screening semiconductors as thermoelectric materials
Guangzong Xing, Jifeng Sun, Yuwei Li +3
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome…
Sn(II)-containing phosphates as optoelectronic materials
Qiaoling Xu, Yuwei Li, Lijun Zhang +3
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials SnPO (n=2, 3,…
N-Type Oxide Thermoelectrics Via Visual Search Strategies
Guangzong Xing, Jifeng Sun, Khuong P. Ong +3
We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them b…
High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
Yuhao Fu, Xiangpo Du, Lijun Zhang +7
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their…
Magnetism in Na-filled Fe-based skutterudites
Guangzong Xing, Xiaofeng Fan, Weitao Zheng +3
The interplay of superconductivity and magnetism is a subject of ongoing interest, stimulated most recently by the discovery of Fe-based superconductivity and the recognition that…
A common supersolid low-density skin sliperizing ice and toughening water surface
Xi Zhang, Yongli Huang, Zengsheng Ma +4
Skins of water and ice share the same attribute of supersolidity characterized by the identical H-O vibration frequency of 3450 cm-1. Molecular undercoordination and inter-electron…
Light scattering and surface plasmons on small spherical particles
Xiaofeng Fan, Weitao Zheng, David J. Singh
Light scattering by small particles has a long and interesting history in physics. Nonetheless, it continues to surprise with new insights and applications. This includes new disco…
A Supersolid Skin Covering both Water and Ice
Chang Q Sun
The mysterious nature and functionality of water and ice skins remain baffling to the community since 1859 when Farady firstly proposed liquid skin lubricating ice. Here we show th…
O:H-O Bond Anomalous Relaxation Resolving Mpemba Paradox
Xi Zhang, Yongli Huang, Zengsheng Ma +1
We demonstrate that the Mpemba paradox arises intrinsically from the release rate of energy initially stored in the covalent H-O part of the O:H-O bond in water albeit experimental…
2DEGs at perovskite interfaces between KTaO3 or KNbO3 and stannates
X. F. Fan, W. T. Zheng, X. Chen +1
We report density functional studies of electron rich interfaces between KTaO3 or KNbO3 and CaSnO3 or ZnSnO3 and in particular the nature of the interfacial electron gasses that ca…
Hidden force opposing ice compression
Chang Q Sun, Xi Zhang, Weitao Zheng
Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression. Consiste…
Mass-density and Phonon-frequency Relaxation Dynamics of Under-coordinated Water Molecules
Chang Q. Sun
The interplay between intra-molecular H-O covalent bond contraction, due to molecular under-coordination, and inter-molecular O:H expansion, due to inter-electron pair Coulomb repu…
Mass-density and Phonon-frequency Relaxation Dynamics of Water and Ice at Cooling
Chang Q. Sun
Coulomb repulsion between the bonding electron pair in the H-O covalent bond (denoted by "-") and the nonbonding electron pair of O (":") and the specific-heat disparity between th…
Hydrogen bond relaxation dynamics and the associated symmetric, volumetric, vibronic, and phase transitional anomalies of frozen H2O under compression
Chang Q Sun, Xi Zhang, Weitao Zheng
Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compre…
Photoelectronic scoping of adatoms, atomic vacancies, and the outermost layer of a surface
Yan Wang, Yanguang Nie, Jisheng Pan +4
An effective yet simple means disclosed herewith has allowed us to gain the atomistic, local, and quantitative information of bonds and electrons at sites surrounding undercoordina…
Zone-resolved photoelectronic scoping of the local bonding and electronic dynamics at the graphite skin with and without atomic vacancy and the associated graphene edge states
Chang Q. Sun, Yanguang Nie, Jisheng Pan +4
A zone-resolved photoelectron spectroscopy (ZPS) has enabled us to gain the local and quantitative information and hence confirm our theoretical expectations on the bonding and ele…
Interaction between graphene and SiO2 surface
X. F. Fan, W. T. Zheng, Z. X. Shen +1
With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on α-quartz and crist…
Purified graphite surface and vacancy states: undercoordination-induced quantum trap depression and lone pi-electron polarization
Chang Q Sun, Yanguang Nie, Jisheng Pan +1
We present a simple approach for purifying graphite surface and vacancy states using an angle-resolved x-ray photoelectron residual spectroscopy (XPS). Complementing the discoverie…