Academic Journal
Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ LaMO 3 ( $$\hbox{M} = \hbox{Mn}$$ M = Mn , Fe, and Co) predicted with many-body diffusion quantum Monte Carlo
| العنوان: | Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ LaMO 3 ( $$\hbox{M} = \hbox{Mn}$$ M = Mn , Fe, and Co) predicted with many-body diffusion quantum Monte Carlo |
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| المؤلفون: | Tom Ichibha, Kayahan Saritas, Jaron T. Krogel, Ye Luo, Paul R. C. Kent, Fernando A. Reboredo |
| المصدر: | Scientific Reports, Vol 13, Iss 1, Pp 1-12 (2023) |
| بيانات النشر: | Nature Portfolio |
| سنة النشر: | 2023 |
| المجموعة: | Directory of Open Access Journals: DOAJ Articles |
| مصطلحات موضوعية: | Medicine, Science |
| الوصف: | The properties of $$\hbox{LaMO}_3$$ LaMO 3 (M: 3d transition metal) perovskite crystals are significantly dependent on point defects, whether introduced accidentally or intentionally. The most studied defects in La-based perovskites are the oxygen vacancies and doping impurities on the La and M sites. Here, we identify that intrinsic antisite defects, the replacement of La by the transition metal, M, can be formed under M-rich and O-poor growth conditions, based on results of an accurate many-body ab initio approach. Our fixed-node diffusion Monte Carlo (FNDMC) calculations of $$\hbox{LaMO}_3$$ LaMO 3 ( $$\hbox{M} = \hbox{Mn}$$ M = Mn , Fe, and Co) find that such antisite defects can have low formation energies and are magnetized. Complementary density functional theory (DFT)-based calculations show that Mn antisite defects in $$\hbox{LaMnO}_3$$ LaMnO 3 may cause the p-type electronic conductivity. These features could affect spintronics, redox catalysis, and other broad applications. Our bulk validation studies establish that FNDMC reproduces the antiferromagnetic state of $$\hbox{LaMnO}_3$$ LaMnO 3 , whereas DFT with PBE (Perdew–Burke–Ernzerhof), SCAN (strongly constrained and appropriately normed), and the LDA+U (local density approximation with Coulomb U) functionals all favor ferromagnetic states, at variance with experiment. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 2045-2322 |
| Relation: | https://doi.org/10.1038/s41598-023-33578-1; https://doaj.org/toc/2045-2322; https://doaj.org/article/22f9bb57ecb6475b8b56c80a230404e4 |
| DOI: | 10.1038/s41598-023-33578-1 |
| الاتاحة: | https://doi.org/10.1038/s41598-023-33578-1 https://doaj.org/article/22f9bb57ecb6475b8b56c80a230404e4 |
| رقم الانضمام: | edsbas.DA6D4D53 |
| قاعدة البيانات: | BASE |
Full Text Finder | تدمد: | 20452322 |
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| DOI: | 10.1038/s41598-023-33578-1 |