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Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties
Publications associées (32)
First-principles codes for computational crystallography in the Quantum-ESPRESSO package
The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential des ...
2005Network transformation processes during oxidation of silicon
Using density functional calculations in the generalized gradient approximation, the energetics of competing atomic processes occuring during the oxidation of silicon are evaluated. Simple molecular systems are used to model the breaking of Si-Si and Si-O ...
1999