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Exploring the physics of low-dimensional spin systems and theirpressure-driven electronic and magnetic transitions are thriving research fieldin modern condensed matter physics. In this context, recently antiferromagneticCr-based compounds such as CrI3, CrBr3, CrGeTe3 have been investigatedexperimentally and theoretically for their possible spintronics applications.Motivated by the fundamental and industrial importance of these materials, wetheoretically studied the electronic and magnetic properties of a relativelyless explored Cr-based chalcogenide, namely LaCrS3 where 2D layers of magneticCr3+ 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 atambient pressure show that the system exhibits semiconducting antiferromagneticground state with a gap of 0.5 eV and large Cr moments that corresponds tonominal S=3/2 spin-state. The 1st nearest neighbor (NN) interatomic exchangecoupling (J1) is found to be strongly antiferromagnetic (AFM), while 2nd NNcouplings are relatively weaker ferromagnetic (FM), making this system acandidate for 1D non-frustrated antiferromagnetic spin-chain family ofmaterials. Based on orbital resolved interactions, we demonstrated the reasonbehind two different types of interactions among 1st and 2nd NN despite theirvery similar bond lengths. We observe a significant spin-orbit coupling effect,giving rise to a finite magneto crystalline anisotropy, andDzyaloshinskii-Moriya (DM) interaction. Further, we found that by applyinguniaxial tensile strain along crystallographic a and b-axis, LaCrS3 exhibits amagnetic transition to a semi-conducting FM ground state, while compressiongives rise to the realization of novel gapless semiconducting antiferromagneticground state.

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