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- W4327720987 abstract "Two-dimensional magnetic materials with tunable electronic and magnetic properties are promising for designing spintronics devices. Here we study, using first-principles calculations, the electronic, magnetic, and topological properties of monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$. Monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ is in the noncollinear ${120}^{0}$-antiferromagnetic $({120}^{0}text{ensuremath{-}}mathrm{AFM})$ state and is an indirect band gap semiconductor. Although the ${120}^{0}$-AFM state in monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ is robust against strain, its magnetic structure can be tuned effectively by carrier doping. Remarkably, monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ can be tuned into a high Curie temperature $({T}_{C})$ half-metallic state by hole doping. The ${T}_{C}$ of ferromagnetic monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ increases with hole-doping concentration and can be increased up to room temperature. For the hole-doped monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ with the half-metallic state, before the spin-orbit coupling (SOC) is included, the two spin-up bands around the Fermi level are simultaneously degenerate at the $mathrm{ensuremath{Gamma}}$ point (dominated by S ${p}_{x}/{p}_{y}$ states) and $mathrm{K}/{mathrm{K}}^{ensuremath{'}}$ points (dominated by S ${p}_{z}$ state) with quadratic non-Dirac and linear Dirac band dispersions, respectively. When the SOC is included, topologically nontrivial gaps with Chern number $C=1$ will be opened, respectively, around the non-Dirac $mathrm{ensuremath{Gamma}}$ point and Dirac $mathrm{K}/{mathrm{K}}^{ensuremath{'}}$ points. More interestingly, the quantum anomalous Hall (QAH) effect with high Chern number $C=2$ can be achieved in the tensile-strained monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ with 1.0 hole-doped per unit cell. The obtained high Chern number of $C=2$ results from the constructive coupling effect between the topological nontrivial non-Dirac and Dirac states, which is analyzed through a schematic depiction. Our results show that monolayer ${mathrm{NiAl}}_{2}{mathrm{S}}_{4}$ is a promising candidate for the exploration of high ${T}_{C}$ spintronics devices and high Chern number QAH effect." @default.
- W4327720987 created "2023-03-18" @default.
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- W4327720987 date "2023-02-15" @default.
- W4327720987 modified "2023-10-18" @default.
- W4327720987 title "Doping- and strain-tuned high Curie temperature half-metallicity and quantum anomalous Hall effect in monolayer <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>NiAl</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=normal>S</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> with non-Dirac and Dirac states" @default.
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- W4327720987 doi "https://doi.org/10.1103/physrevb.107.085416" @default.
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