Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory

التفاصيل البيبلوغرافية
العنوان: Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
المؤلفون: Jin, Yu, Yu, Victor Wen-zhe, Govoni, Marco, Xu, Andrew C, Galli, Giulia
سنة النشر: 2023
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems with hundreds to thousands of atoms. We discuss an implementation on both GPU and CPU based architectures, along with several acceleration techniques. We then apply our formulation to the study of several point defects in semiconductors and insulators, specifically the negatively charged nitrogen-vacancy and neutral silicon-vacancy centers in diamond, the neutral divacancy center in 4H silicon carbide, and the neutral oxygen-vacancy center in magnesium oxide. Our results highlight the importance of taking into account structural relaxations in excited states, in order to interpret and predict optical absorption and emission mechanisms in spin-defects.
نوع الوثيقة: Working Paper
DOI: 10.1021/acs.jctc.3c00986
URL الوصول: http://arxiv.org/abs/2309.03513
رقم الأكسشن: edsarx.2309.03513
قاعدة البيانات: arXiv
الوصف
DOI:10.1021/acs.jctc.3c00986