Nuclear Quadrupolar Resonance Structural Characterization of Halide Perovskites and Perovskitoids: A Roadmap from Electronic Structure Calculations for Lead …
C Quarti, R Gautier, M Zacharias… - Journal of the …, 2024 - ACS Publications
Metal halide perovskites, including some of their related perovskitoid structures, form a
semiconductor class of their own, which is arousing ever-growing interest from the scientific …
semiconductor class of their own, which is arousing ever-growing interest from the scientific …
Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress
contributions derived from the exact-exchange energy, a key component in hybrid functional …
contributions derived from the exact-exchange energy, a key component in hybrid functional …
Polymorphism in Halide Perovskites: Bridging the Gap Between Theory and Experiment
M Zacharias, G Volonakis, M Kepenekian… - … of Emerging Light …, 2024 - nanoge.org
Polymorphism in solids refers to the presence of local atomic disorder not discernible in
standard diffraction experiments. Although polymorphism is crucial for understanding the …
standard diffraction experiments. Although polymorphism is crucial for understanding the …