7 citations · 12 across the 6 of their papers we have counts for
6 papers
Mechanism-Dependent Descriptors Enable Predictive Design of Oxygen Capacity in Perovskite Oxides
Shuiping Gong, Yi Li, Jie Su +9
Perovskite oxides can reversibly accommodate substantial changes in oxygen stoichiometry, making them attractive for clean-energy technologies including chemical looping and oxygen…
Autonomous Optimization of Complex Oxides for Thermochemical Fuel Production
Shuiping Gong, Mingcheng Li, Han Hao +13
Two-step thermochemical fuel production, including H2O and CO2 splitting, offers a promising route to sustainable fuel manufacturing, with performance governed by redox-active oxid…
Bonding Hierarchy and Coordination Interaction Leading to High Thermoelectricity in Wide Bandgap TlAgI2
Xiaoying Wang, Mengyang Li, Minxuan Feng +6
High thermoelectric properties are associated with the phonon-glass electron-crystal paradigm. Conventional wisdom suggests that the optimal bandgap of semiconductor to achieve the…
Hierarchy of Exchange-Correlation Functionals in Computing Lattice Thermal Conductivities of Rocksalt and Zincblende Semiconductors
Jiacheng Wei, Zhonghao Xia, Yi Xia +1
Lattice thermal conductivity () is a crucial characteristic of crystalline solids with significant implications for practical applications. While the higher order of anh…
Thermal stabilities Landscape of ABBO compounds
Yateng Wang, Bianca Baldassarri, Jiahong Shen +2
Perovskite oxides have been extensively studied for their wide range of compositions and structures, as well as their valuable properties for various applications. Expanding from s…
Oxygen Vacancy Formation Energy in Metal Oxides: High Throughput Computational Studies and Machine Learning Predictions
Bianca Baldassarri, Jiangang He, Abhijith Gopakumar +5
The oxygen vacancy formation energy () governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functi…