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Large-scale Atomistic Simulation of Quantum Effects in SrTiO from First Principles
Hongyu Wu, Ri He, Yi Lu +1
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase…
Hybrid nano-domain structures of organic-inorganic perovskites from molecule-cage coupling effects
Ping Tuo, Lei Li, Xiaoxu Wang +4
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, whic…
Large-scale atomistic simulation of dislocation core structure in face-centered cubic metal with Deep Potential method
Fenglin Deng, Hongyu Wu, Ri He +2
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of firs…
Origin of negative thermal expansion and pressure induced amorphization in zirconium tungstate from machine-learning potential
Ri He, Hongyu Wu, Yi Lu +1
Understanding various macroscopic pressure-volume-temperature properties of materials on the atomistic level has always been an ambition for physicists and material scientists. Par…
Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
Dachuan Chen, Peiheng Jiang, Liang Si +2
The recent observation of superconductivity in infinite-layer nickelates has brought intense debate on the established knowledge of unconventional superconductivity based on the cu…
Magnetic tuning of band topology evidenced by exotic quantum oscillations in the Dirac semimetal EuMnSb
Kan Zhao, Xuejiao Chen, Zhaosheng Wang +7
Interplay between magnetism and electronic band topology is of central current interest in topological matter research. We use quantum oscillations as powerful tool to probe the ev…