Ab initio modeling: Mechanical and Thermo - Elastic properties. Calcium Carbonates Polymorphs case

      Аннотация: Dr. Ungureanu research activity has involved the study and application of quantum mechanical ab initio calculation techniques. Has extensive experience in the use of the CRYSTAL package, a code developed by the Theoretical Chemistry Group of the University of Torino, together with the Computational Materials Science Group of the Daresbury Laboratory. As a Ph.D. student, She acquire knowledge in the structure of the CRYSTAL code and use it in the Study of different crystalline phases. In this work is presented the ab initio study of Calcium Carbonate Polymorphs.

Ключевые слова: DFT, termodinamica, carbonati, Proprieta