Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition

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 (α-MoON) with monoclinic Pc symmetry and a metastable high temperature m...

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Bibliographic Details
Published in:Physical review letters 2019-12, Vol.123 (23), p.236402-236402, Article 236402
Main Authors: Szymanski, Nathan J, Walters, Lauren N, Puggioni, Danilo, Rondinelli, James M
Format: Article
Language:English
Subjects:
Dimers
Electron transitions
Equivalence
First principles
High temperature
Insulators
Metal-insulator transition
Stability analysis
Symmetry
Temperature dependence
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Summary: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 (α-MoON) with monoclinic Pc symmetry and a metastable high temperature metallic phase (β-MoON) of equivalent symmetry. We find that ordered fac-MoO_{3}N_{3} octahedra with edge and corner connectivity stabilize the twisted Mo-Mo dimers present in the α 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_{MIT}∼900  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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.123.236402