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Inverse pressure-induced Mott transition in TiPO4
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-7563-1494
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
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2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 24, article id 245132Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 99, no 24, article id 245132
National Category
Condensed Matter Physics
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URN: urn:nbn:se:liu:diva-158863DOI: 10.1103/PhysRevB.99.245132ISI: 000471984200002OAI: oai:DiVA.org:liu-158863DiVA, id: diva2:1337600
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [KAW-2013.0020]; Swedish e-Science Research Centre (SeRC); Swedish Research Council (VR) [2015-04391]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Russian Science Foundation [18-12-00492]

Available from: 2019-07-16 Created: 2019-07-16 Last updated: 2019-11-07

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