Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys

Abstract

Zhuravlev, I. A.; Antropov, Vladimir P.; Vishina, A.; van Schilfgaarde, M.; and Belashchenko, K. D., "Tunable dimensional crossover and magnetocrystalline anisotropy in Fe 2 P -based alloys" (2017). Ames Laboratory Accepted Manuscripts. 86.

Ab initio modeling and experimental investigation of Fe2P by DFT and spin spectroscopies

“…The magnetic and structural stability of Fe 2 P and of various alloys have already been studied with different computational approaches [12,[29][30][31]. We reproduced previously reported results on the FM phase [16,17,31,32] with both plane wave and full-potential approaches using the QUANTUM ESPRESSO suite of codes, the WIEN2K package, and the Elk code [33][34][35][36][37].…”

“…Indeed, its Curie temperature (T C ≈ 220 K) is too low for most applications. However, T C can be raised well above room temperature by suitable Si, Ni, or Co alloying while preserving a MCA nearly as large as in the parent compound [12]. It is therefore apparent that pure Fe 2 P, though not directly applicable in magnetic or magnetocaloric technology, shares most of its physics with the derived alloys, while it is possibly a simpler system to model theoretically.…”

Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

“…The magnetic and structural stability of Fe 2 P and of various alloys have been already studied with different computational approaches [12,[26][27][28]. We reproduced previously reported results on the FM phase [16,17,28,29] with both plane wave and full-potential approaches using the Quantum ESPRESSO suite of codes, the WIEN2k package and the Elk code respectively [30][31][32][33][34].…”

“…Indeed, its Curie temperature (T C ≈ 220 K) is too low for most applications. However, T C can be raised well above room temperature by suitable Si, Ni, Co alloying while preserving a MCA nearly as large as in the parent compound [12]. It is therefore apparent that pure Fe 2 P, though not directly applicable in magnetic or magnetocaloric technology, shares most of its physics with the derived alloys, while it is possibly a simpler system to model theoretically.…”

Intrinsic Magnetic Properties of a Highly Anisotropic Rare‐Earth‐Free Fe2P‐Based Magnet

“…The maximum room temperature K 1 is achieved when x = 0.22 owing to a combination of a decrease in the intrinsic K 1 and an increase in T c with increasing x, resulting in µ 0 M s , K 1 , and T c of 0.96 T, 1.09 MJ m −3 , and 506 K, respectively, confirming a previous prediction. [13] Our first principles calculations (Figure S6, Supporting information) reveal that the interaction between Fe2-Fe2 decreases slightly with increasing x owing to the large in-plane distance related to a large a. However, the interlayer interaction between Fe1 and Fe2 drastically increases because of the decrease in c, which is the main reason for the increased T c .…”