Dale Gaines

collaborators

3 papers

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.…

cond-mat.mtrl-sci2023

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…

cond-mat.mtrl-sci2023

A Unified Understanding of Minimum Lattice Thermal Conductivity

Yi Xia, Dale Gaines, Jiangang He +4

We propose a first-principles model of minimum lattice thermal conductivity ( $κ_{L}^{min}$ ) based on a unified theoretical treatment of thermal transport in crystals and gl…

Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion

Phase Stability of Lead Phosphate Apatite Pb10−x​Cux​(PO4​)6​O, Pb10−x​Cux​(PO4​)6​(OH)2​, and Pb8​Cu2​(PO4​)6​

A Unified Understanding of Minimum Lattice Thermal Conductivity

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 $_{4}$ ) $_{6}$