Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866909544388493312 |
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| author | Myers, Luke Hew, Nigel Shang, Shun-Li Liu, Zi-Kui |
| author_facet | Myers, Luke Hew, Nigel Shang, Shun-Li Liu, Zi-Kui |
| contents | The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low temperatures, while density functional theory (DFT) calculations using exchange-correlation (XC) functional of the Generalized Gradient Approximation (GGA) have historically predicted the antiferromagnetic (AFM) dimer configuration. In this study, we utilize the $\text{r}^{2}\text{SCAN}$ functional, a variant of the Strongly Constrained and Appropriately Normed (SCAN) meta-GGA, to investigate the magnetic configurations of FeSe. It is found that $\text{r}^{2}\text{SCAN}$ predicts a stripe-AFM ground-state configuration with an anti-parallel spin alignment between layers. The energy difference between the parallel and anti-parallel inter-planar spin alignments is approximately 1.7 meV/atom, predicting a significant but previously unreported interlayer spin coupling not yet observed by experiments. The present study underscores the importance of accurate XC functionals, such as $\text{r}^{2}\text{SCAN}$, in predicting the magnetic ground-state configuration of complex materials like FeSe, highlighting its potential to predict magnetic interactions more reliably than traditional GGA functionals by adhering to exact constraints. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_12261 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory Myers, Luke Hew, Nigel Shang, Shun-Li Liu, Zi-Kui Superconductivity The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low temperatures, while density functional theory (DFT) calculations using exchange-correlation (XC) functional of the Generalized Gradient Approximation (GGA) have historically predicted the antiferromagnetic (AFM) dimer configuration. In this study, we utilize the $\text{r}^{2}\text{SCAN}$ functional, a variant of the Strongly Constrained and Appropriately Normed (SCAN) meta-GGA, to investigate the magnetic configurations of FeSe. It is found that $\text{r}^{2}\text{SCAN}$ predicts a stripe-AFM ground-state configuration with an anti-parallel spin alignment between layers. The energy difference between the parallel and anti-parallel inter-planar spin alignments is approximately 1.7 meV/atom, predicting a significant but previously unreported interlayer spin coupling not yet observed by experiments. The present study underscores the importance of accurate XC functionals, such as $\text{r}^{2}\text{SCAN}$, in predicting the magnetic ground-state configuration of complex materials like FeSe, highlighting its potential to predict magnetic interactions more reliably than traditional GGA functionals by adhering to exact constraints. |
| title | Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2411.12261 |