45th Vietnam Conference on Theoretical Physics (VCTP-45)
Hội nghị Vật lý lý thuyết Việt Nam lần thứ 45
Vĩnh Yên, 12-14 October, 2020


P.29 -- Poster, VCTP-45

Date: Tuesday, 13 October 2020

Time: 08:30 - 10:00

Electronic and magnetic properties of HfO2 and HfMnO2: First priniciples prediction

D.M. Hoat (1), J.F. Rivas-Silva (2) and Gregorio H. Cocoletzi (2)

(1) Ton Duc Thang University, Ho Chi Minh City, (2) Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, Mexico

In this work, the electronic structure and magnetic properties of HfO2 and HfMnO2 are comprehensively investigated using first principles calculations. The Mn incorporation into the HfO2 fluorite structure increases the lattice parameter and reduces slightly the mechanical resistance. HfO2 is insulator with an indirect band gap X – Γ of 5.96 eV, exhibiting no magnetism. While the half-metallicity can be obtained by adding Mn. Specifically, HfMnO2 exhibits the semiconductor spin-up state and metallic spin-dn state. The total spin magnetic moments of 3.00 μB is obtained in HfMnO2, respectively, being produced mainly from the transition metal. Results suggest that the HfMnO2 compound may be prospective material for spintronic applications provided that it possesses perfect spin-polarization at the Fermi level vinicities.

Presenter: Hoat Do Minh

Presentation file:

Institute of Physics, VAST   |   Center for Theoretical Physics   |   Center for Computational Physics

© 2012-2020 Center for Theoretical Physics & Center for Computational Physics
Institute of Physics, VAST, 10 Dao Tan, Hanoi, Vietnam