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Structural stability of Fe2P is investigated in detail using first-principlescalculations based on density functional theory. While the orthorhombic C23phase is found to be energetically more stable, the experiments suggest it tobe hexagonal C22 phase. In the present study, we show that in order to obtainthe correct ground state structure of Fe2P from the first-principles basedmethods it is utmost necessary to consider the zero-point effects such aszero-point vibrations and spin fluctuations. This study demonstrates anexceptional case where a bulk material is stabilized by quantum effects, whichare usually important in low-dimensional materials. Our results also indicatethe possibility of magnetic field induced structural quantum phase transitionin Fe2P, which should form the basis for further theoretical and experimentalefforts.

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