Converged GW quasiparticle energies for transition metal oxide perovskites
Başlık çevirisi mevcut değil.
- Tez No: 583487
- Danışmanlar: Prof. Dr. CESARE FRANCHINI
- Tez Türü: Doktora
- Konular: Kimya, Metalurji Mühendisliği, Chemistry, Metallurgical Engineering
- Anahtar Kelimeler: Belirtilmemiş.
- Yıl: 2017
- Dil: İngilizce
- Üniversite: Unıversıtat Wıen
- Enstitü: Yurtdışı Enstitü
- Ana Bilim Dalı: Belirtilmemiş.
- Bilim Dalı: Belirtilmemiş.
- Sayfa Sayısı: Belirtilmemiş.
Özet
Özet yok.
Özet (Çeviri)
Transition metal oxide (TMO) perovskites are a widely studied class of materials owing to the wide spectrum of interesting physical and chemical properties including colossal magnetoresistance, metal-insulator transitions, bandgaps ranging from the visible to the ultraviolet wavelength, as well as superconductivity. The main aim of this thesis is to perform a systematic study on TMO perovskites to give an insight of the electronic properties from the ab initio point of view. To understand these properties the band gap is a key quantity and the direct comparison is possible, for example, with direct and inverse photoemission spectroscopy experiments, which measure the quasiparticle (QP) energies. The ab initio calculation of QP energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to determine QP energies is the GW approximation. Although the GW method has been widely applied to many typical semiconductors and insulators, its application to more complex compounds such as TMO perovskites have been comparatively rare, and its proper use is not well established from a technical point of view. In this work, the single-shot G0W0 method is applied to a representative set of TMO perovskites including 3d (SrTiO3, LaScO3, SrMnO3, LaTiO3, LaVO3, LaCrO3, LaMnO3, and LaFeO3), 4d (SrZrO3, SrTcO3, and Ca2RuO4) and 5d (SrHfO3, KTaO3 and NaOsO3) compounds with di erent electronic con gurations, magnetic orderings, structural characteristics and bandgaps ranging from 0.1 to 6.1 eV. The proper procedure is discussed to obtain well converged QP energies and accurate bandgaps within single-shot G0W0. The thesis highlights the di erence between the adoption of norm-conserving and ultrasoft potentials in GW calculations. Additionally, the application of the GW method on WTe2 will be presented aiming to study the e ect of electronic correlations.
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