380 citations · 2.3k across the 79 of their papers we have counts for
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Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters
Zi-Kui Liu, Nigel L. E. Hew, Shun-Li Shang
Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system em…
Building Materials Genome from Ground-State Configuration to Engineering Advance
Zi-Kui Liu
Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The…
Zentropy Theory for Quantitative Prediction of Emergent Behaviors through Symmetry-Breaking Configurations
Zi-Kui Liu
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and…
Integration of Quantum, Statistical, and Irreversible Thermodynamics in A Coherent Framework
Zi-Kui Liu
The combined law of thermodynamics derived by Gibbs laid the foundation of thermodynamics though only applicable to systems without internal processes. Gibbs further derived the cl…
Electronic-grade epitaxial (111) KTaO3 heterostructures
Jieun Kim, Muqing Yu, Jung-Woo Lee +13
KTaO3 has recently attracted attention as a model system to study the interplay of quantum paraelectricity, spin-orbit coupling, and superconductivity. However, the high and low va…
Predictions and correlation analyses of Ellingham diagrams in binary oxides
Shun-Li Shang, Shuang Lin, Michael C. Gao +2
Knowing oxide-forming ability is vital to gain desired or avoid deleterious oxides formation through tuning oxidizing environment and materials chemistry. Here, we have conducted a…