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Silver hollandite (AgxMn8O16,x≤2): A highly anisotropic half-metal for spintronics
Physical Review Materials ( IF 3.1 ) Pub Date : 2021-09-01 , DOI: 10.1103/physrevmaterials.5.095001
Francisco Sánchez-Ochoa , Michael Springborg

Structural, electronic, and magnetic properties of a crystalline material formed by parallel chains of silver atoms inside the tunnels of a manganese dioxide host with the hollandite structure, AgxMn8O16, are studied with density functional theory (DFT) calculations. More magnetic structures were studied, including ferromagnetic (FM) and C2 antiferromagnetic (C2-AFM) orderings on Mn atoms of pristine hollandite Mn8O16 and the FM state of AgxMn8O16. Thereby, Hubbard corrections and different values for the Ag content, x2, were considered. The results show that hollandite Mn8O16 is a semiconducting oxide both in the FM and in the AFM states, but with the C2-AFM configuration as the ground state. Interestingly, for the FM state of AgxMn8O16 for high silver content, x=2, the system is a perfect and isotropic half-metal, but when not all tunnels are filled with Ag chains, i.e., for x<2, it behaves as a quasi-one-dimensional system retaining the perfect half-metallicity. The results demonstrate that the incorporation of the monoatomic Ag chains inside the hollandite Mn8O16 host leads to a stable system that can be used as a spin filter for instance for spintronics devices.

中文翻译:

Silver hollandite (AgxMn8O16,x≤2):用于自旋电子学的高度各向异性的半金属

晶体材料的结构、电子和磁性特性,由具有荷兰石结构的二氧化锰主体隧道内的平行银原子链形成, X816, 用密度泛函理论 (DFT) 计算进行研究。研究了更多的磁性结构,包括原始荷兰石锰原子上的铁磁 (FM) 和 C2 反铁磁 (C2-AFM) 排序816 和 FM 状态 X816. 因此,哈伯德修正和不同的银含量值,X2, 被认为是。结果表明,荷兰石816是 FM 和 AFM 状态的半导体氧化物,但具有 C2-AFM 配置作为基态。有趣的是,对于 FM 状态X816 含银量高, X=2,该系统是一个完美的各向同性的半金属,但当并非所有隧道都充满 Ag 链时,即对于 X<2,它表现为一个准一维系统,保留了完美的半金属性。结果表明,单原子银链在荷兰石内部的结合816 主机导致一个稳定的系统,可以用作自旋过滤器,例如自旋电子器件。
更新日期:2021-09-01
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