کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1797876 | 1524805 | 2016 | 5 صفحه PDF | دانلود رایگان |
• DFT study of six possible non-collinear magnetic configurations in YMnO3 was realized.
• Two magnetic configurations are clearly indicated as ground-state candidates.
• The receipt how to determine experimentally which one is ground state is proposed.
With objective to determine ground state magnetic structure of multiferroic hexagonal YMnO3 we performed systematic non-collinear spin density-functional-theory (DFT) study of six possible magnetic configurations of Mn ions, treating exchange and correlation effects by standard local-spin-density approximation (LSDA), by LSDA including Hubbard correction (LSDA+U), and taking into account the spin-orbit interaction. We found that P63 and P6´3 configurations are the most stable ones, with very small energy difference between them. This result substantiates conclusions of latest neutron-diffraction studies. Both configurations are characterized by canting of Mn spins that produces weak ferro- (P63) or anti-ferromagnetism (P6′3) along the hexagonal c-axis. The calculated Mn magnetic moments are found to be in good agreement with experiment, and electronic structure generally agrees with previous non-collinear spin DFT studies that used different basis sets and exchange and correlation functionals.
Journal: Journal of Magnetism and Magnetic Materials - Volume 416, 15 October 2016, Pages 236–240