arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 2401.00239cond-mat.str-elcond-mat.mtrl-sci
收藏

应变诱导的S=3/2反铁磁自旋链化合物LaCrS3中的电子和磁性转变

Strain induced electronic and magnetic transition in S = 3/2 antiferromagnetic spin chain compound LaCrS3

Kuldeep Kargeti, Aadit Sen, S. K. Panda

AI总结:

本研究通过DFT+U和cRPA方法,理论研究了LaCrS3的电子和磁性,发现其具有S=3/2反铁磁自旋链基态,并通过应变实现了磁性转变,为低维自旋电子学材料提供了新候选。

摘要:

探索低维自旋系统的物理及其压力驱动的电子和磁性转变是现代凝聚态物理学中一个蓬勃发展的研究领域。在此背景下,近期诸如CrI3、CrBr3、CrGeTe3等反铁磁Cr基化合物因其可能的自旋电子学应用而受到了实验和理论上的研究。受这些材料的基础和工业重要性的启发,我们理论上研究了一种相对较少探索的Cr基硫族化物,即LaCrS3,其中磁性Cr3+离子的二维层形成矩形晶格。我们采用了密度泛函理论+Hubbard U方法,并结合约束随机相位近似(cRPA),后者用于估算U的强度。我们在环境压力下的研究结果表明,该系统表现出具有0.5 eV带隙和对应于标称S=3/2自旋态的大Cr磁矩的半导体反铁磁基态。第一最近邻(NN)原子间交换耦合(J1)被发现是强反铁磁(AFM)的,而第二最近邻耦合则相对较弱的铁磁(FM),这使得该系统成为一维无受挫反铁磁自旋链材料家族的候选者。基于轨道分辨的相互作用,我们展示了尽管第一和第二最近邻的键长非常相似,但它们之间存在两种不同类型相互作用的原因。我们观察到显著的自旋轨道耦合效应,产生了有限的磁晶各向异性和Dzyaloshinskii-Moriya(DM)相互作用。此外,我们发现通过沿晶体学a轴和b轴施加单轴拉伸应变,LaCrS3表现出向半导体铁磁基态的磁性转变,而压缩则导致实现新型无带隙半导体反铁磁基态。

英文摘要:

Exploring the physics of low-dimensional spin systems and their pressure-driven electronic and magnetic transitions are thriving research field in modern condensed matter physics. In this context, recently antiferromagnetic Cr-based compounds such as CrI3, CrBr3, CrGeTe3 have been investigated experimentally and theoretically for their possible spintronics applications. Motivated by the fundamental and industrial importance of these materials, we theoretically studied the electronic and magnetic properties of a relatively less explored Cr-based chalcogenide, namely LaCrS3 where 2D layers of magnetic Cr3+ ions form a rectangular lattice. We employed density functional theory + Hubbard U approach in conjunction with constrained random-phase approximation (cRPA) where the later was used to estimate the strength of U. Our findings at ambient pressure show that the system exhibits semiconducting antiferromagnetic ground state with a gap of 0.5 eV and large Cr moments that corresponds to nominal S=3/2 spin-state. The 1st nearest neighbor (NN) interatomic exchange coupling (J1) is found to be strongly antiferromagnetic (AFM), while 2nd NN couplings are relatively weaker ferromagnetic (FM), making this system a candidate for 1D non-frustrated antiferromagnetic spin-chain family of materials. Based on orbital resolved interactions, we demonstrated the reason behind two different types of interactions among 1st and 2nd NN despite their very similar bond lengths. We observe a significant spin-orbit coupling effect, giving rise to a finite magneto crystalline anisotropy, and Dzyaloshinskii-Moriya (DM) interaction. Further, we found that by applying uniaxial tensile strain along crystallographic a and b-axis, LaCrS3 exhibits a magnetic transition to a semi-conducting FM ground state, while compression gives rise to the realization of novel gapless semiconducting antiferromagnetic ground state.

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。

↑