Tzu‐chen Liu

activity

20232026

most citedPhase Stability of Lead Phosphate Apatite Pb

_{10 - x}

_{x}

(PO

_{4}

)

_{6}

O, Pb

_{10 - x}

_{x}

(PO

_{4}

)

_{6}

(OH)

_{2}

, and Pb

_{8}

_{2}

(PO

_{4}

)

_{6}

14 citations · 21 across the 6 of their papers we have counts for

collaborators

Showing cond-mat.mtrl-sciShow all

6 papers · 1 filter

cond-mat.mtrl-sci2026

Long- and Short-Range Anion Order in SrTiO $_{3 - x}$ H $_{x}$ Perovskite Oxyhydrides: DFT+ $U$ Sensitivity and HSE06 Cluster Expansion

Tzu-chen Liu, Chris Wolverton

Anion ordering in perovskite oxyhydrides can remain significant even in disordered states, particularly at non-dilute hydrogen concentrations. Nevertheless, hydride substitution po…

cond-mat.mtrl-sci2025

Short-Range Order and Li $_{x}$ TM $_{4 - x}$ Probability Maps for Disordered Rocksalt Cathodes

Tzu-chen Liu, Steven B. Torrisi, Chris Wolverton

Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li $_{4}$ tetrahedron clusters in disordered rocksalt (DRX) cat…

cond-mat.mtrl-sci2025★ 2 cited

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★ 2 cited

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.…

cond-mat.mtrl-sci2023★ 3 cited

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 ( $Δ E_{v f}$ ) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functi…

cond-mat.mtrl-sci2023★ 14 cited

Phase Stability of Lead Phosphate Apatite Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ O, Pb $_{10 - x}$ Cu $_{x}$ (PO $_{4}$ ) $_{6}$ (OH) $_{2}$ , and Pb $_{8}$ Cu $_{2}$ (PO $_{4}$ ) $_{6}$

Jiahong Shen, Dale Gaines, Shima Shahabfar +8

Recently, Cu-substituted lead apatite LK-99 was reported to have room-temperature ambient-pressure superconductivity. Here we utilize density functional theory (DFT) total energy a…