We investigated the magnetic and ferroelectric properties of orthochromite SmCrO₃ by using density functional theory simulations. The atom coordinates of both Pbnm and Pna2₁ were calculated, and Pna2₁ was found to be the ground state structure. The spontaneous polarization in Pna2₁ structure is sensitive to delicate structure change which is induced by different antiferromagnetic order, and its direction is along the c axis. The spin structure of Pbnm was analyzed and it was found to not support ferroelectricity. The results revealed the origin of ferroelectricity of multiferroic SmCrO₃ and explained the magnetoelectric effect.

中文翻译：

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多铁性SmCrO3的铁电和磁电起源

我们通过使用密度泛函理论模拟研究了正铬铁矿SmCrO ₃的磁性和铁电性质。计算了Pbnm和Pna2 ₁的原子坐标，发现Pna2 ₁是基态结构。Pna2 ₁结构中的自发极化对微弱的结构变化敏感，该变化是由不同的反铁磁顺序引起的，其方向沿c轴。分析了Pbnm的自旋结构，发现它不支持铁电。结果揭示了多铁性SmCrO ₃铁电性的起源并解释了磁电效应。