Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition
| Autor: | James M. Rondinelli, Lauren N. Walters, Danilo Puggioni, N.J. Szymanski |
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| Rok vydání: | 2019 |
| Předmět: |
Physics
Condensed matter physics General Physics and Astronomy 01 natural sciences Electron localization function Octahedron Atomic electron transition Metastability Phase (matter) 0103 physical sciences Condensed Matter::Strongly Correlated Electrons Metal–insulator transition 010306 general physics Ground state Monoclinic crystal system |
| Zdroj: | Physical review letters. 123(23) |
| ISSN: | 1079-7114 |
| Popis: | Using a first-principles approach, we design the heteroanionic oxynitride MoON to exhibit a first-order isosymmetric thermally activated Peierls-type metal-insulator transition (MIT). We identify a ground state insulating phase ($\ensuremath{\alpha}$-MoON) with monoclinic $Pc$ symmetry and a metastable high temperature metallic phase ($\ensuremath{\beta}$-MoON) of equivalent symmetry. We find that ordered fac-$\mathrm{Mo}{\mathrm{O}}_{3}{\mathrm{N}}_{3}$ octahedra with edge and corner connectivity stabilize the twisted Mo-Mo dimers present in the $\ensuremath{\alpha}$ phase, which activate the MIT through electron localization within the $4d$ ${a}_{1g}$ manifold. By analyzing the temperature dependence of the soft zone-boundary instability driving the MIT, we estimate an ordering temperature ${T}_{\mathrm{MIT}}\ensuremath{\sim}900\text{ }\text{ }\mathrm{K}$. Our work shows that electronic transitions can be designed by exploiting multiple anions, and heteroanionic materials could offer new insights into the microscopic electron-lattice interactions governing unresolved transitions in homoanionic oxides. |
| Databáze: | OpenAIRE |
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