极性CaOFeS中交换伸缩驱动的磁介电效应和电势光伏效应
Exchange striction driven magnetodielectric effect and potential photovoltaic effect in polar CaOFeS
摘要：
CaOFeS是一种具有极性层状三角结构的半导体氧硫化物。本文从理论上研究了其磁性、电子结构、相变、磁介电效应以及光吸收等物理性质。我们的计算证实了次近邻交换驱动的类Ising G型反铁磁基态，它打破了三角对称性，是由交换伸缩驱动的磁介电效应的原因.此外，预测了大的可见光吸收系数，这导致了有希望的光伏效应，最大的光-电能量转换效率高达24.2%。
英文摘要：
CaOFeS is a semiconducting oxysulfide with polar layered triangular structure. Here a comprehensive theoretical study has been performed to reveal its physical properties, including magnetism, electronic structure, phase transition, magnetodielectric effect, as well as optical absorption. Our calculations confirm the Ising-like G-type antiferromagnetic ground state driven by the next-nearest neighbor exchanges, which breaks the trigonal symmetry and is responsible for the magnetodielectric effect driven by exchange striction. In addition, a large coefficient of visible light absorption is predicted, which leads to promising photovoltaic effect with the maximum light-to-electricity energy conversion efficiency up to 24.2%.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
