First-principles study of cobalt pnictide SrCo$_{2}$N$_{2}$
ORAL
Abstract
With the recent discovery of high temperature superconductivity in BaFe$_{2}$As$_{2}$, there has been renewed interest in other members of the AT$_{2}$X$_{2}$ family (A $=$ alkaline earth element or lanthanide, T $=$ transition metal, X $=$ an element of groups IIIB-VIB) and in particle isovalent members of the 122 family. In this work, we describe a hypothetical cobalt pnictide, SrCo2N2, using density functional theory (DFT) in the local density approximation (LDA) with a Hubbard U correction. In this work, we determine both the lattice and chemical stability of SrCo$_{2}$N$_{2}$ as well as explore how the substitutions affect the electronic and magnetic properties in comparison to BaFe$_{2}$As$_{2}$ and 122 rare-earth cobalt phosphides.
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Authors
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Andrew O'Hara
The University of Texas at Austin
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Alex Demkov
The University of Texas at Austin, University of Texas at Austin, Department of Physics, The University of Texas at Austin, TX 78712, USA, The University of Texas