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Effects Of Stuffing On The Atomic And Electronic Structure Of The Pyrochlore Yb2ti2o7

Title: Effects Of Stuffing On The Atomic And Electronic Structure Of The Pyrochlore Yb2ti2o7.
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Name(s): Ghosh, Soham S., author
Manousakis, Efstratios, author
Type of Resource: text
Genre: Journal Article
Text
Journal Article
Date Issued: 2018-06-11
Physical Form: computer
online resource
Extent: 1 online resource
Language(s): English
Abstract/Description: There are reasons to believe that the ground state of the magnetic rare-earth pyrochlore Yb(2)Ti2O(7) is on the boundary between competing ground states. We have carried out ab initio density functional calculations to determine the most stable chemical formula as a function of the oxygen chemical potential and the likely location of the oxygen atoms in the unit cell of the "stuffed" system. We find that it is energetically favorable in the stuffed crystal (with an Yb replacement on a Ti site) to contain oxygen vacancies which dope the Yb 4f orbitals and qualitatively change the electronic properties of the system. In addition, with the inclusion of the contribution of spin-orbit coupling (SOC) on top of the GGA + U approach, we investigated the electronic structure and the magnetic moments of the most stable stuffed system. In our determined stuffed structure the valence bands as compared to those of the pure system are pushed down and a change in hybridization between the O 2p orbitals and the metal ion states is found. Our first-principle findings should form a foundation for effective models describing the low-temperature properties of this material whose true ground state remains controversial.
Identifier: FSU_libsubv1_wos_000434762500006 (IID), 10.1103/PhysRevB.97.245117 (DOI)
Keywords: transition, spin ice, oxides
Publication Note: The publisher’s version of record is available at https://doi.org/10.1103/PhysRevB.97.245117
Persistent Link to This Record: http://purl.flvc.org/fsu/fd/FSU_libsubv1_wos_000434762500006
Owner Institution: FSU
Is Part Of: Physical Review B.
2469-9950
Issue: iss. 24, vol. 97

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Ghosh, S. S., & Manousakis, E. (2018). Effects Of Stuffing On The Atomic And Electronic Structure Of The Pyrochlore Yb2ti2o7. Physical Review B. Retrieved from http://purl.flvc.org/fsu/fd/FSU_libsubv1_wos_000434762500006