Abstract
LiFePO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> has attracted considerable attention as cathode materials for rechargeable lithium batteries. Here, the structural, electronic, and magnetic properties of LiFePO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> under pressure are investigated based on density functional theory. When pressure is applied to the LiFePO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> , a transition to a Cmcm phase is identified, agreeing well with experimental results. Upon compression, the magnetic moment of Fe ion decreases steadily without abrupt change, being different from iron nitride. With increasing pressure the band broadening induces the spin flipping, which consequently results in the lower magnetic moment of Fe ion. By further applying pressure LiFePO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> undergoes magnetic transition from antiferromagnetic state to nonmagnetic state at 52 GPa. Hence pressure can be used as efficient way to manipulate even eliminate the magnetism of LiFePO <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> .
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
