Novel hard and unusual superconducting monoclinic phase of FeB2C2: An ab initio evolutionary study
Komsilp Kotmool,
Udomsilp Pinsook,
Wei Luo
et al.
Abstract:This study focuses on conducting an ab initio evolutionary investigation to search for stable polymorphs of iron diborocarbides with the formula FeB2C2. We also examined other forms of C contents, including FeB3C and FeBC3. Our findings reveal that the lowest energetic structure of FeB2C2 is a semimetallic monoclinic phase with a space group (s.g.) of C2/m and a metastable metallic phase of FeB2C2 is an orthorhombic structure with s.g. of Pmmm. In addition, structural and relative properties of FeB3C and FeBC3… Show more
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