As a computational group, our research projects are constantly evolving to keep pace with the latest developments in condensed matter physics and materials science. The major topics in the group are the following:
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Novel energy materials
​Designing materials to achieve functional goals is one of the major challenges of modern condensed matter physics. In close collaboration with experimental groups, we provide mechanistic understanding of structure-properties relationships in thermoelectric (TE)/photovoltaic/solid electrolyte materials, especially the defect physics in such systems.
Representative work:
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https://journals.aps.org/prb/pdf/10.1103/PhysRevB.97.245202
http://science.sciencemag.org/content/360/6390/778
https://onlinelibrary.wiley.com/doi/pdf/10.1002/adma.201800515
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Quantum materials
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Topological phases in 2D materials
​Since the discovery of the quantum Hall effect, the concept of topological order has become a subject of major interest in contemporary condensed matter physics. Exotic topological states in 2D materials (including quantum spin Hall and quantum anomalous Hall insulators), which are characterized by nontrivial metallic edge states within the insulating bulk gap, have attracted considerable attentions in the past decade due to their great importance for fundamental research and practical applications. We are trying to computational design the realizable systems with exotic topological properties and guide the experimental researchers to synthesis such endowed materials.
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Representative work:
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https://doi.org/10.1063/1.5064610
https://doi.org/10.1103/PhysRevB.98.121404
https://doi.org/10.1103/PhysRevB.96.165426
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2D functional materials
​The discovery of two-dimensional (2D) materials provides a new playground for materials science and technology because they have many interesting physical properties. Ever since the discovery of graphene, many more 2D materials have been added to the list, either predicted by theoretical calculations or readily synthesized in experiments. We use global optimization approach to design novel 2D materials with tailored and superior properties and explore their potential applications.
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Representative work:
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https://pubs.rsc.org/en/content/articlepdf/2018/nr/c8nr03442g
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Phase selectivity under nonequilibrium conditions
​This project investigates fundamental mechanisms underlying the bulk metallic glass formability in collaboration with experimental group at Ames Lab. We mainly use molecular dynamics simulation (both classic and ab initio), reverse Monte Carlo, Cluster Alignment method to figure out the relationship between structural and dynamic properties. Based on the atomic-scale mechanism and behavior determined from simulations, we aim to understand, predict, and control the phase transformation pathways as a function of processing conditions, and the synthesis of new materials and structures.
Representative work:
https://doi.org/10.1103/PhysRevB.81.014108
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Surface growth
​Employing a suite of computational tools, ranging from electronic structure calculations to kinetic Monte Carlo simulations, we study the thermodynamics and kinetics of adatoms and their processes on metal or semiconductor substrates to explore the growth mechanisms of quantum materials on surfaces.
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Representative work:
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http://dx.doi.org/10.1103/PhysRevLett.108.026101
https://doi.org/10.1103/PhysRevLett.96.016103
https://doi.org/10.1103/PhysRevB.94.134425
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