Banca de DEFESA: MATHAUS HENRIQUE DA SILVA ALVES

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE: MATHAUS HENRIQUE DA SILVA ALVES
DATA: 08/11/2022
HORA: 08:00
LOCAL: Google Meet https://meet.google.com/xzi-bpxt-euc
TÍTULO:

Research of the Structural, Electronic, and Mechanical Properties of New Palladium Based Sulfosalts Under High Pressure

PALAVRAS-CHAVES:

DFT, electronic structure, bulk modulus, new materials, high-pressure.

PÁGINAS: 38
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
RESUMO:

The pressure is a fundamental thermodynamic variable that can be used to modify the properties of materials, because it reduces the interatomic distances, modifies the electronic orbitals and the connection patterns of the sample. It’s a versatile tool for the creation of exotic materials not accessible in environmental conditions. Recently, high pressure experimental techniques developed have led to the synthesis of new functional materials with excellent performance: for example, superconductors, super hard materials and high energy density materials. Some of these advances were aided and accelerated by computer simulations, an important tool for the search for crystalline structures and the characterization of physical properties. Thus, in this work was investigate the structural, electronic and mechanical properties of the Roterbärite family (PdCuBiX3 – X = S, Se or Te) under the influence of high pressure through Density Functional Theory (DFT) calculations using the Quantum Espresso. The calculations has been performed using Perdew–Zunger’s LDA (LDA-PZ) exchange correlation (XC) functional. The crystal structure has been computationally optimized sob several pressures and the bulk module found to be 71,65 GPa, 53,02 GPa and 50,3 GPa for the PdCuBiS3, PdCuBiSe3 and PdCuBiTe3 respectively. Electronic structure calculations demonstrated that PdCuBiS3 and PdCuBiSe3 are semiconductors, and PdCuBiTe3 is metallic.

MEMBROS DA BANCA:
Externo à Instituição - PAULO ALLIPRANDINI FILHO - UFVJM (Membro)
Externo à Instituição - WELYSON TIANO DOS SANTOS RAMOS - UFVJM (Suplente)
Interno - IGOR SAULO SANTOS DE OLIVEIRA (Suplente)
Interno - JENAINA RIBEIRO SOARES (Membro)
Interno - MOISES PORFIRIO ROJAS LEYVA (Membro)
Presidente - RAPHAEL LONGUINHOS MONTEIRO LOBATO (Membro)