Abstract
By considering density functional theory (DFT) in terms of ab-initio investigation, we have explored the structural, electronic and magnetic properties of cubic CeCrO3 for the first time. In order to determine the structural stability of cubic CeCrO3 compound, we optimized the structure of CeCrO3 in non-magnetic (NM), ferromagnetic (FM) and Anti-ferromagnetic (AFM) phases by using PBE generalized gradient approximation (GGA) functional to find the exchangecorrelation potential. From structural optimization, the FM phase of CeCrO3 is observed to be stable. For computing electronic and magnetic properties, thelately advanced modified Becke and Johnson local (spin) density approximation (mBJLDA) is used. Calculated band structures and density of states plots with an integer magnetic moment of 4 μB and reveal half-metallic character. In addition, s–d exchange constants (N0α) and p–d exchange constant (N0β) are determined, which are in agreement with a distinctive magneto-optical experiment.
Highlights
Magneto-electric (ME) characteristic in the multi-ferroics, a day’s has become of vigorous importance, due to the existence of correlated ordering parameter of electric and magnetic components that gets so much attention for famous existing application such as sensor of magnetic field, memory elements for multiple state, spintronic and multi-range microwave devices etc [1-3]
To understand density functional theory (DFT) based cubic CeCrO3, structure stability is check by performing structural optimization in NM, FM and AFM phases
By using GGAPBE scheme, optimization is done by minimizing the total energy with reverence to unit cell volume in each phase
Summary
Magneto-electric (ME) characteristic in the multi-ferroics, a day’s has become of vigorous importance, due to the existence of correlated ordering parameter of electric and magnetic components that gets so much attention for famous existing application such as sensor of magnetic field, memory elements for multiple state, spintronic and multi-range microwave devices etc [1-3]. Detail information of crystal and magnetic structure is matter of great concern for useful application. At the same time as perovskite chromite RCrO3 exhibits magnetic properties at lower TN values (110–280K).RCrO3 (R=Sm- Gd- Tb- ErTm- and Y) [6,7] was reported to show signs of a fairly great electric polarization (0.2–0.8μC/cm2), initially, at somewhat high temperatures equivalent to the TN of the Cr sub-system. LaCrO3, CeCrO3 have the maximum TN in RCrO3 compounds, which is advantageous for device applications at room temperature [8]
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
