W. Xie

activity

20162018

most citedOxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La

_{1 - x}

_{x}

)

_{2}

_{4 \pm δ}

(M = Co, Ni, Cu)

66 citations · 149 across the 5 of their papers we have counts for

collaborators

Showing 2016Show all

3 papers · 1 filter

cond-mat.mtrl-sci2016★ 47 cited

The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion

Tam Mayeshiba, Henry Wu, Thomas Angsten +5

The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best pract…

cond-mat.mtrl-sci2016★ 66 cited

Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La $_{1 - x}$ Sr $_{x}$ ) $_{2}$ MO $_{4 \pm δ}$ (M = Co, Ni, Cu)

Wei Xie, Yueh-Lin Lee, Yang Shao-Horn +1

Stability of oxygen point defects in Ruddlesden-Popper oxides (La $_{1 - x}$ Sr $_{x}$ ) $_{2}$ MO $_{4 \pm δ}$ (M = Co, Ni, Cu) is studied with density functional theory calculations to de…

cond-mat.mtrl-sci2016★ 1 cited

Applicability of DFT + U to U metal and U-Zr alloy

Wei Xie, Chris A. Marianetti, Dane Morgan

In the Letter [J. Nucl. Mater. 444, 356 (2014)] and Comment [Phys Rev B 90, 157101 (2014)], Soderlind et al. argue that 1) DFT based on GGA already models U metal and U-Zr alloy ac…

The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion

Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La1−x​Srx​)2​MO4±δ​ (M = Co, Ni, Cu)

Applicability of DFT + U to U metal and U-Zr alloy

Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La $_{1 - x}$ Sr $_{x}$ ) $_{2}$ MO $_{4 \pm δ}$ (M = Co, Ni, Cu)