Master Thesis Online
Anharmonic phonon couplings in CaTiO3 from first- and second-principles
Osorio Delgadillo, Alam Tonaltzin 
Promotor(s) :
Ghosez, Philippe
Date of defense : 7-Sep-2020/8-Sep-2020 • Permalink : http://hdl.handle.net/2268.2/10081
AlamOsorio_MasterThesis.pdfDetails
| Title : | Anharmonic phonon couplings in CaTiO3 from first- and second-principles |
| Author : | Osorio Delgadillo, Alam Tonaltzin
|
| Date of defense : | 7-Sep-2020/8-Sep-2020 |
| Advisor(s) : | Ghosez, Philippe
|
| Committee's member(s) : | Bousquet, Eric
Dorbolo, Stéphane
Schlagheck, Peter
|
| Language : | English |
| Discipline(s) : | Physical, chemical, mathematical & earth Sciences > Physics |
| Institution(s) : | Université de Liège, Liège, Belgique |
| Degree: | Master en sciences physiques, à finalité approfondie |
| Faculty: | Master thesis of the Faculté des Sciences |
Abstract
[en] In this work the anharmonic couplings occurring in CaTiO3 with orthorhombic-Pnma symmetry are studied in regard of the the laser-induced excitation of phonons. This is carried on using two different methods: on the one hand, well-known first-principles (DFT) and on the other hand, a novel approach known as second-principles (using a fitted atomic model based on first-principles data). The reliability of the latter is tested based on different parameters relevant for the study-case, such as the phonon frequencies, phonon displacements and phonon couplings,among IR-active and other modes at the zone-center.
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