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Dive into the research topics where Yongxin Yao is active.

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Featured researches published by Yongxin Yao.


Scientific Reports | 2011

Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass

X. W. Fang; Cai-Zhuang Wang; S. G. Hao; Matthew J. Kramer; Yongxin Yao; Mikhail I. Mendelev; Z. J. Ding; Ralph E. Napolitano; Kai-Ming Ho

The structural description of disordered systems has been a longstanding challenge in physical science. We propose an atomic cluster alignment method to reveal the development of three-dimensional topological ordering in a metallic liquid as it undercools to form a glass. By analyzing molecular dynamic (MD) simulation trajectories of a Cu64.5Zr35.5 alloy, we show that medium-range order (MRO) develops in the liquid as it approaches the glass transition. Specifically, around Cu sites, we observe “Bergman triacontahedron” packing (icosahedron, dodecahedron and icosahedron) that extends out to the fourth shell, forming an interpenetrating backbone network in the glass. The discovery of Bergman-type MRO from our order-mining technique provides unique insights into the topological ordering near the glass transition and the relationship between metallic glasses and quasicrystals.


Nature Communications | 2017

Ultrafast terahertz snapshots of excitonic Rydberg states and electronic coherence in an organometal halide perovskite

Liang Luo; Long Men; Zhaoyu Liu; Yaroslav Mudryk; Xin Zhao; Yongxin Yao; Joong M. Park; Ruth Shinar; J. Shinar; Kai-Ming Ho; I. E. Perakis; Javier Vela; Jigang Wang

How photoexcitations evolve into Coulomb-bound electron and hole pairs, called excitons, and unbound charge carriers is a key cross-cutting issue in photovoltaics and optoelectronics. Until now, the initial quantum dynamics following photoexcitation remains elusive in the hybrid perovskite system. Here we reveal excitonic Rydberg states with distinct formation pathways by observing the multiple resonant, internal quantum transitions using ultrafast terahertz quasi-particle transport. Nonequilibrium emergent states evolve with a complex co-existence of excitons, carriers and phonons, where a delayed buildup of excitons under on- and off-resonant pumping conditions allows us to distinguish between the loss of electronic coherence and hot state cooling processes. The nearly ∼1 ps dephasing time, efficient electron scattering with discrete terahertz phonons and intermediate binding energy of ∼13.5 meV in perovskites are distinct from conventional photovoltaic semiconductors. In addition to providing implications for coherent energy conversion, these are potentially relevant to the development of light-harvesting and electron-transport devices.


Journal of Chemical Physics | 2013

Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface

Huaping Lei; Cai-Zhuang Wang; Yongxin Yao; Yangang Wang; Myron Hupalo; Dan McDougall; Michael C. Tringides; Kai-Ming Ho

The adsorption, diffusion, and molecular dissociation of hydrogen on the biaxially strained Mg (0001) surface have been systematically investigated by the first principle calculations based on density functional theory. When the strain changes from the compressive to tensile state, the adsorption energy of H atom linearly increases while its diffusion barrier linearly decreases oppositely. The dissociation barrier of H2 molecule linearly reduces in the tensile strain region. Through the chemical bonding analysis including the charge density difference, the projected density of states and the Mulliken population, the mechanism of the strain effect on the adsorption of H atom and the dissociation of H2 molecule has been elucidated by an s-p charge transfer model. With the reduction of the orbital overlap between the surface Mg atoms upon the lattice expansion, the charge transfers from p to s states of Mg atoms, which enhances the hybridization of H s and Mg s orbitals. Therefore, the bonding interaction of H with Mg surface is strengthened and then the atomic diffusion and molecular dissociation barriers of hydrogen decrease accordingly. Our works will be helpful to understand and to estimate the influence of the lattice deformation on the performance of Mg-containing hydrogen storage materials.


Physical Review Letters | 2013

γ-α isostructural transition in cerium.

Nicola Lanatà; Yongxin Yao; Cai-Zhuang Wang; Kai-Ming Ho; Jörg Schmalian; Kristjan Haule; Gabriel Kotliar

Below the critical temperature


Journal of Physics: Condensed Matter | 2013

Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO-NEGF approach

G. P. Zhang; Xiaojie Liu; C.Z. Wang; Yongxin Yao; Jian Zhang; K. M. Ho

T_c\simeq 600 K


Physical Review Letters | 2017

Slave boson theory of orbital differentiation with crystal field effects: Application to UO2

Nicola Lanatà; Yongxin Yao; Xiaoyu Deng; V. Dobrosavljevic; Gabriel Kotliar

, an iso-structural transition, named


Physical Review B | 2016

Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys

Xin Zhao; Cai Zhuang Wang; Yongxin Yao; Kai-Ming Ho

\gamma


Scientific Reports | 2015

Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

Yongxin Yao; Jiayin Liu; Chuanyong Liu; W. C. Lu; C. Z. Wang; K. M. Ho

-


Journal of Physics D | 2013

Fine band gap modulation effects of aGNRs by an organic functional group: a first-principles study

Nuo Liu; Zheqi Zheng; Yongxin Yao; Guiping Zhang; Ning Lu; Pingjian Li; Cai-Zhuang Wang; Kai-Ming Ho

\alpha


Journal of Physics D | 2013

Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowires

Nuo Liu; Ning Lu; Yongxin Yao; Guiping Zhang; Cai-Zhuang Wang; Kai-Ming Ho

transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume collapse. A conclusive theoretical explanation of this intriguing phenomenon has still not been achieved, and the physical pictures proposed so far are still under debate. In this work, we illustrate zero-temperature first-principle calculations which clearly demonstrate that the

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K. M. Ho

Iowa State University

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Xin Zhao

Iowa State University

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Nuo Liu

United States Department of Energy

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