21 citations · 36 across the 5 of their papers we have counts for
3 papers · 1 filter
Energy level alignment of vacancy-ordered halide double perovskites
Ibrahim Buba Garba, George Volonakis
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study…
Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps
Ibrahim Buba Garba, Lorenzo Trombini, Claudine Katan +4
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE a…
Reciprocal space temperature-dependent phonons method from ab-initio dynamics
Ibrahim Buba Garba, Tommaso Morresi, Charles Bouillaguet +2
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling tim…