Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties
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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 ...
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 ...
