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Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs

✍ Scribed by Wu, Hua; Stroppa, Alessandro; Sakong, Sung; Picozzi, Silvia; Scheffler, Matthias; Kratzer, Peter


Book ID
119947556
Publisher
The American Physical Society
Year
2010
Tongue
English
Weight
438 KB
Volume
105
Category
Article
ISSN
0031-9007

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The stable geometries, electronic and magnetic properties of MgO sheets with Mg atom substituted by 3d transition metals (TM) (Mn, Fe, Co, and Ni) were investigated by First-principles calculations. The atomic structures of Co-and Ni-doped MgO sheets undergo larger distortions than those of Mn-and F