Electronic and Magnetic Properties of RMO3 (M  Co, Fe) Perovskites: a First Principle Study

Автор(ы) V.M. Shved, V.M. Hreb, L.O. Vasylechko
Принадлежность

Lviv Polytechnic National University, 12, S. Bandera St., 79013 Lviv, Ukraine

Е-mail shvedvira@gmail.com
Выпуск Том 11, Год 2019, Номер 5
Даты Received 17 June 2019; revised manuscript received October 2019; published online 25 October 2019
Ссылка V.M. Shved, V.M. Hreb, L.O. Vasylechko, J. Nano- Electron. Phys. 11 No 5, 05032 (2019)
DOI https://doi.org/10.21272/jnep.11(5).05032
PACS Number(s) 71.15.Ap, 71.20.Be
Ключевые слова Electronic structure (3) , Density of states (6) , Magnetic moment, GGA+U, Hybrid functional.
Аннотация

The electronic structure and magnetic properties of orthorhombic PrFeO3 were evaluated by using GGA+U approach. It was found that AFM ordering is energetically favorable and more stable in the case of orthorhombic PrFeO3. We also have performed a systematic investigation of the effect of the U parameter on the electronic structure of PrFeO3. According to our calculations, the U correction for Fe 3d should be of 6.8 eV and 7 eV for Pr 4f to obtain the experimental band gap value.The electronic structure calculations of orthorhombic PrCoO3 were performed by means of hybrid functional PBE0. The insulating and non-magnetic ground state of PrCoO3 was eventually obtained. Our calculations showed that the optimal amount of exact Hartree-Fock exchange (mixing parameter) of 0.14 is the most appropriate for treating PrCoO3. The experimental values of lattice constants and atomic positions of PrCoO3 and PrFeO3 were used in all calculations.

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