Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P

Title
Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P
Authors
이승철Soumya S BhatSatadeep BhattacharjeeKapil Gupta
Keywords
Fe2P; Spin Fluctuation; Quantum Phase Transition
Issue Date
2018-05
Publisher
Journal of physics, Condensed matter : an Institute of Physics journal
Citation
VOL 30, NO 21-215401-6
Abstract
Structural stability of Fe2P is investigated in detail using first-principles calculations based on density functional theory. While the orthorhombic C23 phase is found to be energetically more stable, the experiments suggest it to be hexagonal C22 phase. In the present study, we show that in order to obtain the correct ground state structure of Fe2P from the first-principles based methods it is utmost necessary to consider the zero-point effects such as zero-point vibrations and spin fluctuations. This study demonstrates an exceptional case where a bulk material is stabilized by quantum effects, which are usually important in low-dimensional materials. Our results also indicate the possibility of magnetic field induced structural quantum phase transition in Fe2P, which should form the basis for further theoretical and experimental efforts.
URI
http://pubs.kist.re.kr/handle/201004/70800
ISSN
0953-8984
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KIST Publication > Article
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