BaFe2X3（X = S 和 Se）中磁有序、结构稳定性与轨道有序的相互作用
Interplay of Magnetic Order, Structural Stability, and Orbital Ordering in BaFe2X3 (X = S and Se)
中文总结 AI 辅助
本文针对 BaFe2S3 和 BaFe2Se3，通过电阻率测量与第一性原理计算，明确磁构型对晶体结构、轨道有序及输运各向异性的影响，阐释两种化合物电子性质差异的微观机制。
中文摘要 AI 辅助
BaFe2X3（X = S 和 Se）是具有 ladder 结构的准一维莫特绝缘体，分别呈现条纹型和块体型反铁磁有序。Fe 原子的 ladder 排列与强电子关联催生了丰富的磁与轨道现象，包括压力诱导的超导性及轨道选择电子态。两种化合物在奈尔温度以上均呈现电阻率异常，表明轨道自由度对其电子性质起重要作用。为阐明磁有序、结构稳定性、轨道有序与输运性质的相互作用，本文对 BaFe2S3 和 BaFe2Se3 开展电阻率测量与第一性原理计算，系统对比候选磁结构与晶体结构。研究发现，磁构型强烈影响稳定晶体结构、轨道有序及输运各向异性，为理解两种化合物迥异的电子性质提供了微观层面的认识。
英文摘要
BaFe2X3 (X= S and Se) are quasi-one-dimensional Mott insulators with a ladder structure that exhibit Stripe- and Block-type antiferromagnetic order, respectively. The ladder arrangement of Fe atoms and strong electron correlations give rise to rich magnetic and orbital phenomena, including pressure-induced superconductivity and orbital-selective electronic states. Both compounds also show resistivity anomalies above the Neel temperature, suggesting that orbital degrees of freedom play an important role in their electronic properties. To clarify the interplay among magnetic order, structural stability, orbital ordering, and transport properties, we performed resistivity measurements and first-principles calculations for BaFe2S3 and BaFe2Se3, systematically comparing candidate magnetic and crystal structures. We find that the magnetic configuration strongly influences the stable crystal structure, orbital ordering, and transport anisotropy, providing a microscopic understanding of the contrasting electronic properties of the two compounds.
