Insights into oxygen vacancies from high-throughput first-principles calculations

Different doping from apical and planar oxygen vacancies in Ba2CuO4−δ and La2CuO4−δ: First-principles band structure calculations

First-principles band structure calculations for large supercells of Ba2CuO4−δ and La2CuO4−δ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites strongly depends on where the vacancy is located. A vacancy within the Cu layer produces a weak doping effect while a vacancy located at an apical oxygen site acts as a stronger electron do...

Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

Michal Jahnátek,1 Ohad Levy,1,2 Gus L. W. Hart,3 Lance J. Nelson,3 Roman V. Chepulskii,1 J. Xue,1 and Stefano Curtarolo1,* 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA (Received 9...

Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics

Vacancies in CuInSe2: new insights from hybrid-functional calculations.

We calculate the energetics of vacancies in CuInSe(2) using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any ex...

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

Significant progress has been made in Na-intercalation compounds for rechargeable Na batteries. P2 NaxMO2 layered oxides have been shown to have high capacity, good cyclability, and improved rate capability. In this study, we investigate the diffusion mechanisms in P2 NaxCoO2 using ab initio molecular dynamics simulations and nudged elastic band calculations. We identify the Na diffusion mechan...