2 papers
cond-mat.mtrl-sci2025
Tailored ordering enables high-capacity cathode materials
Tzu-chen Liu, Adolfo Salgado-Casanova, So Yubuchi +7
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathod…
cond-mat.mtrl-sci2025
Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion
Tzu-chen Liu, Dale Gaines, Hyungjun Kim +3
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials.…