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Doping of cobalt oxide with transition metal impurities: Ab initio study

机译:用过渡金属杂质掺杂氧化钴:从头算研究

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We present an ab initio study of structural, electronic, and magnetic properties of rocksalt cobalt oxide doped with 3d transition metal atoms (Mn, Fe, and Ni). Our calculations are based on the generalized gradient approximation to the density-functional theory corrected for on-site Coulomb interaction (GGA+ U). Different ab initio approaches based on the plane-wave basis set are applied. Structural and magnetic characteristics of pure CoO are calculated and compared with available experimental and theoretical results. Magnetic states of single impurities in CoO are revealed. The interaction between impurities is discussed. Our study demonstrates that both single impurities and their pairs do not break the type-II antiferromagnetic order of the host CoO.
机译:我们目前从头开始研究掺有3d过渡金属原子(锰,铁和镍)的岩盐钴氧化物的结构,电子和磁性。我们的计算基于对现场库仑相互作用(GGA + U)校正的密度泛函理论的广义梯度近似。应用了基于平面波基集的不同从头算方法。计算了纯CoO的结构和磁特性,并将其与可用的实验和理论结果进行了比较。揭示了CoO中单一杂质的磁态。讨论了杂质之间的相互作用。我们的研究表明,单个杂质及其对都不会破坏宿主CoO的II型反铁磁顺序。

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