Ab initio and Monte Carlo studies of phase transitions and magnetic properties of YCrO3: Heisenberg model

•YCrO3 has been studied using Monte Carlo method and ab initio calculations.•The critical temperature has been deduced.•The values of the critical exponents are close to the 3D Heisenberg model ones. By using the density functional theory (DFT) and Monte Carlo simulations (MCS) with the Heisenberg m...

Full description

Saved in:
Bibliographic Details
Published inPhysics letters. A Vol. 383; no. 2-3; pp. 121 - 126
Main Authors Sidi Ahmed, S., Ngantso, G. Dimitri, Boujnah, M., Benyoussef, A., El Kenz, A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 12.01.2019
Subjects
Ab initio calculation
Critical exponents
Exchanges coupling
Heisenberg model
magnetic anisotropy
Magnetic properties
Monte Carlo simulations
perovskite
Heisenberg model
Ab initio calculation
Exchanges coupling
Monte Carlo simulations
Critical exponents
Magnetic properties
Online AccessGet full text

Cover

More Information
Summary:•YCrO3 has been studied using Monte Carlo method and ab initio calculations.•The critical temperature has been deduced.•The values of the critical exponents are close to the 3D Heisenberg model ones. By using the density functional theory (DFT) and Monte Carlo simulations (MCS) with the Heisenberg model, we have studied magnetic properties of the bulk perovskite YCrO3. The exchange couplings of the Heisenberg model and the magnetic anisotropy are investigated. The 110 direction in the crystalline structure of the compound has shown the minimum energy, it is the easy magnetic direction. Using Monte Carlo simulations, the magnetizations behavior, the effects of system parameters and the critical exponents of the compound YCrO3 are implemented. It is shown that the bulk perovskite YCrO3 belongs to the 3D Heisenberg universality class.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2018.10.038