Inverse pressure-induced Mott transition in TiPO4

H. Johan M. Jönsson, Marcus Ekholm, Maxim Bykov, Leonid Dubrovinsky, Sander van Smaalen, and Igor A. Abrikosov
Phys. Rev. B 99, 245132 – Published 18 June 2019

Abstract

TiPO4 shows interesting structural and magnetic properties as temperature and pressure are varied, such as a spin-Peierls phase transition and the development of incommensurate modulations of the lattice. Recently, high-pressure experiments for TiPO4 reported two structural phases appearing at high pressures, the so-called phases IV and V [M. Bykov et al., Angew. Chem. Int. Ed. 55, 15053 (2016).]. The latter was shown to include the first example of fivefold O-coordinated P atoms in an inorganic phosphate compound. In this work, we characterize the electronic structure and other physical properties of these phases by means of ab initio calculations and investigate the structural transition. We find that the appearance of phases IV and V coincides with a collapse of the Mott insulating gap and quenching of magnetism in phase III as pressure is applied. Remarkably, our calculations show that in the high-pressure phase V, these features reappear, leading to an antiferromagnetic Mott insulating phase, with robust local moments.

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  • Received 27 March 2019

DOI:https://doi.org/10.1103/PhysRevB.99.245132

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

H. Johan M. Jönsson1, Marcus Ekholm1,2, Maxim Bykov3,4, Leonid Dubrovinsky4, Sander van Smaalen3, and Igor A. Abrikosov1,5

  • 1Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden
  • 2Swedish e-Science Research Centre (SeRC), Linköping University, SE-581 83, Linköping, Sweden
  • 3Laboratory of Crystallography, University of Bayreuth, 95440 Bayreuth, Germany
  • 4Bayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth, Germany
  • 5Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS,” Moscow 119049, Russia

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Issue

Vol. 99, Iss. 24 — 15 June 2019

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