Design of Heteroanionic MoON Exhibiting a Peierls Metal-Insulator Transition

Nathan J. Szymanski, Lauren N. Walters, Danilo Puggioni, James M. Rondinelli

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


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-MoO3N3 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 a1g manifold. By analyzing the temperature dependence of the soft zone-boundary instability driving the MIT, we estimate an ordering temperature TMIT∼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.

Original languageEnglish (US)
Article number236402
JournalPhysical review letters
Issue number23
StatePublished - Dec 3 2019

ASJC Scopus subject areas

  • General Physics and Astronomy


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