Soft mode induced structural phase transition in Ba$_2$ZnTeO$_6$ at high pressure
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arXiv
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866916653441220608 |
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| author | Mukherjee, Bidisha Adhikari, Surajit Sahu, Mrinmay Mishra, Asish Kumar Giri, Bhagyashri Johari, Priya Glazyrin, Konstantin Mukherjee, Goutam Dev |
| author_facet | Mukherjee, Bidisha Adhikari, Surajit Sahu, Mrinmay Mishra, Asish Kumar Giri, Bhagyashri Johari, Priya Glazyrin, Konstantin Mukherjee, Goutam Dev |
| contents | In this paper, we present a thorough investigation of vibrational, structural, and electronic properties of perovskite-type rhombohedral Ba$_2$ZnTeO$_6$ (BZTO) under systematic application of pressure. To carry out the analysis, we have performed pressure-dependent Raman spectroscopic measurements, synchrotron XRD, and density functional theory-based calculations. At ambient conditions, BZTO stabilizes in $R\bar{3}m$ space group, which under pressure undergoes a structural transition to a monoclinic phase with space group $C2/m$ at around 18~GPa. In-depth Raman analysis reveals softening of a phonon mode E$_g$ ($\sim $ 28cm$^{-1}$) leads to the structural phase transition. First principle DFT calculations also indicate that the doubly degenerate soft mode associated with the in-phase TeO$_6$ octahedral rotation drives the structure to a lower symmetry phase $C2/m$. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_11971 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Soft mode induced structural phase transition in Ba$_2$ZnTeO$_6$ at high pressure Mukherjee, Bidisha Adhikari, Surajit Sahu, Mrinmay Mishra, Asish Kumar Giri, Bhagyashri Johari, Priya Glazyrin, Konstantin Mukherjee, Goutam Dev Materials Science In this paper, we present a thorough investigation of vibrational, structural, and electronic properties of perovskite-type rhombohedral Ba$_2$ZnTeO$_6$ (BZTO) under systematic application of pressure. To carry out the analysis, we have performed pressure-dependent Raman spectroscopic measurements, synchrotron XRD, and density functional theory-based calculations. At ambient conditions, BZTO stabilizes in $R\bar{3}m$ space group, which under pressure undergoes a structural transition to a monoclinic phase with space group $C2/m$ at around 18~GPa. In-depth Raman analysis reveals softening of a phonon mode E$_g$ ($\sim $ 28cm$^{-1}$) leads to the structural phase transition. First principle DFT calculations also indicate that the doubly degenerate soft mode associated with the in-phase TeO$_6$ octahedral rotation drives the structure to a lower symmetry phase $C2/m$. |
| title | Soft mode induced structural phase transition in Ba$_2$ZnTeO$_6$ at high pressure |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.11971 |