Bhat, Soumya S. Gupta, Kapil Bhattacharjee, Satadeep Lee, Seung-Cheol 2024-01-19T22:34:02Z 2024-01-19T22:34:02Z 2021-08-31 2018-05-31 0953-8984 https://pubs.kist.re.kr/handle/201004/121352 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. English IOP PUBLISHING LTD EQUATION-OF-STATE SPIN FLUCTUATIONS HIGH-PRESSURE TRANSITION MAGNETISM MOSSBAUER Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P Article 10.1088/1361-648X/aabe52 1 JOURNAL OF PHYSICS-CONDENSED MATTER, v.30, no.21 JOURNAL OF PHYSICS-CONDENSED MATTER 30 21 scie scopus 000431515800001 2-s2.0-85047385980 Physics, Condensed Matter Physics Article EQUATION-OF-STATE SPIN FLUCTUATIONS HIGH-PRESSURE TRANSITION MAGNETISM MOSSBAUER Fe2P spin fluctuation quantum phase transition