High-throughput screening assisted discovery of a stable layered anti-ferromagnetic semiconductor: CdFeP2Se6

Abstract

Recent advances in two-dimensional (2D) magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducting antiferromagnets exhibit intriguing low-dimensional semiconducting behavior with both charge and spin as carrier controls. However, synthesis of these compounds is challenging and remains rare. Here, we conducted firstprinciples based high-throughput search to screen potentially stable mixed metal phosphorous trichalcogenides (MM'P2X6, where M and M' are transition metals and X is a chalcogenide) that have a wide range of tunable bandgaps and interesting magnetic properties. Among the potential candidates, we successfully synthesized a stable semiconducting layered magnetic material, CdFeP2Se6, that exhibits a short-range antiferromagnetic order at TN = 21 K with an indirect band gap of 2.23 eV. Our work suggests that highthroughput screening assisted synthesis be an effective method for layered magnetic materials discovery.

arXiv comment14 pages, 3 figures

References in corpus (22)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• Antiferromagnetic spintronics
• Ising-Type Magnetic Ordering in Atomically Thin FePS3
• Electric-field switching of two-dimensional van der Waals magnets
• Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles
• Atomically Thin CrCl3: An in-Plane Layered Antiferromagnetic Insulator
• Antiferromagnonic Spin Transport from Y${}_3$Fe${}_5$O${}_{12}$ into NiO
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Spin-flop transition in atomically thin MnPS${}_3$ crystals
• Conduction of spin currents through insulating oxides
• A-type Antiferromagnetic order in MnBi4Te7 and MnBi6Te10 single crystals
• Antiferromagnetic Ground State of La${}_2$CuO${}_4$: A Parameter-free Ab Initio Description
• High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
• Landscape of competing stripe and magnetic phases in cuprates
• Incommensurate magnetic ordering in Sr_2Ru_(1-x)Ti_xO_4
• Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U
• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Flux growth in a horizontal configuration: an analogue to vapor transport growth
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• Diffusive energy transport in the S=1 Haldane chain compound AgVP2S6
• Critical role of magnetic moments in heavy-fermion materials: revisiting mysteries of SmB${}_6$

Cited by in corpus (1)

• Accuracy of metaGGA functionals in describing transition metal fluorides