DFT Calculations for Structural, Electronic, and Magnetic Properties of ZnFe2O4 Spinel Oxide: The Role of Exchange-Correlation Functional

Author(s)

Anivaldo Ferreira de Rezende ^[1] ; Marisa Carvalho de Oliveira ^[2] ; Renan Augusto Pontes Ribeiro ^[3] ; Weber Duarte Mesquita ^[4] ; Jakelini de Jesus Marques ^[5] ; Nilva Fernanda dos Santos Magalhães ^[6] ; Jorge Henrique Vieira Lemes ^[7] ; Elson Longo ^[8] ; Maria Fernanda do Carmo Gurgel

Affiliation

^[1] Universidade Federal de Catalão. Instituto de Química - Brasil

^[2] Universidade Federal de São Carlos. Centro de Desenvolvimento de Materiais Funcionais - Brasil

^[3] Universidade do Estado de Minas Gerais. Departamento de Química - Brasil

^[4] Universidade Federal de Catalão. Instituto de Física - Brasil

^[5] Universidade Federal de Catalão. Instituto de Química - Brasil

^[6] Universidade Federal de Catalão. Instituto de Química - Brasil

^[7] Universidade Federal de Catalão. Instituto de Química - Brasil

^[8] Universidade Federal de São Carlos. Centro de Desenvolvimento de Materiais Funcionais - Brasil

• Document type: Journal article
• Source: MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS; v. 25, 2022-10-28.

Abstract

In this study, quantum-mechanical calculations in the framework of the Density Functional Theory (DFT) were performed to investigate the role of exchange-correlation functional in describing structural, electronic, and magnetic properties of ZnFe2O4. Herein B3LYP, PBE0, B1WC, and WC1LYP functionals implemented in the CRYSTAL17 code were considered due to the different amounts of the exact Hartree-Fock exchange fraction. In particular, the role of HF fraction on ZnFe2O4 properties was addressed for the first time. Indeed, structural, electronic, and magnetic properties indicate the dependence upon the exchange fraction, where WC1LYP with a 16% exact HF exchange exhibits the best performance compared to the other hybrid functionals. The obtained results reveal an excellent agreement for bandgap, local magnetic moment, long-range magnetic ordering, and unit-cell lattice parameters, overcoming previous theoretical studies based on local/semilocal exchange-correlation treatments. These results confirm the importance of hybrid HF/DFT with controlled HF term contribution to describe the essential features of strongly correlated materials. (AU)

• FAPESP's process: 21/01651-1 - CDMF - Functional Materials Development Center: theoretical study of multifunctional materials with potential antiviral application
• Grantee: Marisa Carvalho de Oliveira
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC