Density functional theory description of hole-trapping in Si O 2 : A self-interaction-corrected approach
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This work presents a self-interaction-corrected density-functional-theory approach for the description of systems with an unpaired electron or hole such as spin-$1∕2$ defect centers in solids or radicals and shows that it corrects for the well-known failures of standard DFT functionals in this system.Abstract:
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin-$1∕2$ defect centers in solids or radicals. Our functional is easy to implement and its minimization does not require additional computational effort with respect to ordinary DFT functionals. In particular it does not present multiminima, as do the conventional SIC functionals. We successfully validate the method studying the hole self-trapping in quartz associated with the Al substitutional impurity. We show that our approach corrects for the well-known failures of standard DFT functionals in this system.read more
Citations
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
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Efficient and stable emission of warm-white light from lead-free halide double perovskites
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The quest for dilute ferromagnetism in semiconductors: Guides and misguides by theory
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References
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Self-interaction correction to density-functional approximations for many-electron systems
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