Nunez Valdez, Maribel, Efthimiopoulos, Ilias, Taran, Michail ORCID: 0000-0001-7757-8829, Mueller, Jan, Bykova, Elena ORCID: 0000-0001-8652-024X, McCammon, Catherine ORCID: 0000-0001-5680-9106, Koch-Mueller, Monika and Wilke, Max (2018). Evidence for a pressure-induced spin transition in olivine-type LiFePO4 triphylite. Phys. Rev. B, 97 (18). COLLEGE PK: AMER PHYSICAL SOC. ISSN 2469-9969

Full text not available from this repository.

Abstract

We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO4 under pressure. Our investigations indicate that the starting Pbnm phase of LiFePO4 persists up to 70 GPa. Further compression leads to an isostructural transition in the pressure range of 70-75 GPa, inconsistent with a former theoretical study. Considering our first-principles prediction for a high-spin to low-spin transition of Fe2+ close to 72 GPa, we attribute the experimentally observed isostructural transition to a change in the spin state of Fe2+ in LiFePO4. Compared to relevant Fe-bearing minerals, LiFePO4 exhibits the largest onset pressure for a pressure-induced spin state transition.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Nunez Valdez, MaribelUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Efthimiopoulos, IliasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Taran, MichailUNSPECIFIEDorcid.org/0000-0001-7757-8829UNSPECIFIED
Mueller, JanUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Bykova, ElenaUNSPECIFIEDorcid.org/0000-0001-8652-024XUNSPECIFIED
McCammon, CatherineUNSPECIFIEDorcid.org/0000-0001-5680-9106UNSPECIFIED
Koch-Mueller, MonikaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Wilke, MaxUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-186688
DOI: 10.1103/PhysRevB.97.184405
Journal or Publication Title: Phys. Rev. B
Volume: 97
Number: 18
Date: 2018
Publisher: AMER PHYSICAL SOC
Place of Publication: COLLEGE PK
ISSN: 2469-9969
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
TOTAL-ENERGY CALCULATIONS; STRUCTURAL STABILITY; MAGNETIC-PROPERTIES; FERROUS IRON; LIMPO4 M; MANTLE; FERROPERICLASE; CROSSOVER; SIDERITE; STATEMultiple languages
Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed MatterMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/18668

Downloads

Downloads per month over past year

Altmetric

Export

Actions (login required)

View Item View Item