Report
Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO$_{3}$
| العنوان: | Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO$_{3}$ |
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| المؤلفون: | Rahman, Gul, Sarwar, Saad |
| سنة النشر: | 2015 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO has a lower energy in ferromagnetic state as compared with antiferromagnetic state. At the equilibrium volume, BFO shows metallic behavior, however, under a large tensile strain ($\sim25\%$), BFO shows half-metallic behavior consistent with the integer magnetic moment of $4.0\mu_{\rm{B}}$/fu mainly caused by the $t_{2g}$ and $e_{g}$ electrons of Fe. Including a Hubbard-like contribution $U$ (LSDA$+U$) on Fe $d$ states induced half-metallic bahvior without external strain, which indicates that $U$ can be used to tune the electronic structure of BFO. The magnetic moments remained robust against $\sim 10\%$ compressive and tensile strain. At large compressive (tensile) strain, the half-metallicity of BFO is mainly destroyed by the Fe-$d$ (O-$p$) electrons in agreement with the non-integer value of the magnetic moments of BFO. Comment: Accepted For Publication in PSS B: Basic Solid State Physics. arXiv admin note: text overlap with arXiv:1202.1431 by other authors |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1002/pssb.201552417 |
| URL الوصول: | http://arxiv.org/abs/1509.00429 |
| رقم الانضمام: | edsarx.1509.00429 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1002/pssb.201552417 |
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