STRUCTURAL, ELECTRONIC, AND MAGNETIC PROPERTIES OF CaCNi3, SrCNi3, AND BaCNi3 ANTIPEROVSKITES IN COMPARISON TO SUPERCONDUCTING MgCNi3
V. V. Bannikov, I. R. Shein, A. L. Ivanovskii
Keywords: antiperovskites, CaCNi3, SrCNi3, BaCNi3, band structure, formation energy, magnetism, modeling
Pages: 176-178
Abstract
Within the first principle FLAPW-GGA band method we predict the structural, electronic, and magnetic properties of CaCNi3, SrCNi3, and BaCNi3 hypothetical antiperovskites. The results are discussed in comparison to the MgCNi3 isostructural superconductor.
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