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인용수 3
·2025
Magnetic Anisotropy and Jahn–Teller Distortion of Itinerant Ferromagnets with Cubic Structures
Changhoon Lee, Taesu Park, Hyun‐Joo Koo, Jae‐Hoon Park, Ji Hoon Shim, Myung‐Hwan Whangbo
Inorganic Chemistry
초록

An itinerant ferromagnet with a cubic structure such as α-Fe has no uniaxial magnetism, while uranium monosulfide US has the strongest-known uniaxial magnetism despite its cubic structure. We probed the cause for this difference by density functional theory (DFT) calculations for α-Fe, FeNi, and US to determine their magnetocrystalline anisotropy energies (MAEs), partial density of states (PDOS) plots, and pair polarization indexes (i.e., the strengths of the pair polarizations), Δ<i>p</i>. By comparing these results with those already reported for MnAl and SmCo<sub>5</sub>, we find that the MAEs of these itinerant ferromagnets increase in the order, α-Fe < FeNi < MnAl < SmCo<sub>5</sub> < US, and so do their Δ<i>p</i> values, revealing that US and α-Fe differ in their uniaxial magnetism due to the large difference in their pair polarizations. We also investigated the possibility for pair polarization to induce Jahn-Teller instability by analyzing the weak cubic-to-rhombohedral distortion of US that accompanies its ferromagnetic transition at 177 K to show that this is indeed a weak Jahn-Teller distortion. The absence of such a Jahn-Teller instability in other permanent magnets was ascribed to the weak covalent character of their interatomic bonds.

키워드
ChemistryJahn–Teller effectFerromagnetismCondensed matter physicsDistortion (music)AnisotropyCubic crystal systemMagnetic anisotropyCrystallographyMagnetization
타입
article
IF / 인용수
- / 3
게재 연도
2025

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