RT info:eu-repo/semantics/bachelorThesis
T1 Initiation to the theoretical study of materials: DFT for C, Si, Ge and Sn
A1 Monforte Marín, Álvaro
A2 Grado En Física
AB The study of condensed matter is one of the main fields in modern Physics. A fewyears ago, was divided into two streams: "hard" condensed matter physics, which studiesquantum properties of matter, and "soft" condensed matter physics which studiesthose properties of matter for which quantum mechanics plays no role. Centralto this field is to understand how electrons and nuclei interact according to the wellestablishedlaws of electromagnetism and quantum mechanics, and try to explain theirproperties.The complexity of the computational calculus is insanely huge. Nowadays it is normalto understand this field as something collaborative between different groups ofresearchers in order to have access, not only to more human resources but also to hardwareor software that allows in some way or another to reduce this computational cost.The ab initio theories and calculations try to access physical-mathematical routes thatshorten these in an analytical way and also nourished by an empirical support to offerthe best possible approximations.The present work will be focused in an introductory background of these ab initiocalculations that will support our understanding of how they will applied to study differentmaterials, in both diamond structures, cubic and hexagonal (called lonsdaleite)for C (Carbon), Si (Silicon), Ge (Germanium) and Sn (Tin). The program used will beVASP (Vienna ab initio Simulation Package). Convergence studies, Equations of Stateswith Birch-Murnaghan approximation, Density of States, band structure and phononfrequencies will be studied.The results obtained are consistent with current published calculations and theories,thus confirming to the reproducibility and consistency of the results. Therefore, theywill be compared with publications extracted from different sources (the most used oneis Arxiv).The diamond structure appears in different materials. It has beautiful optical propertiesand a very high thermal conductivity (Carbon). Still, the hexagonal form of diamond(it was observed for the first time in meteorite craters [1]), could now be producede.g. under shock compression experiments [2], and is significantly stiffer andstronger than regular gem diamonds. The understanding of the differences betweenthem could give us a key for the next step in the discovering new materials.
YR 2022
FD 2022
LK http://riull.ull.es/xmlui/handle/915/29103
UL http://riull.ull.es/xmlui/handle/915/29103
LA es
DS Repositorio institucional de la Universidad de La Laguna
RD 06-ago-2024