2008/11/26 by I. R. Shein, Shein, I. R., V. V. Bannikov +4
Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Thermal Expansion and Ionic Conductivity #Thermal properties of materials #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.48550/arxiv.0811.4249
9 pages, 3 figures, 2 tables
arxiv created 2008/11/26 · arxiv updated 2009/12/01
Full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential has been applied for the study of structural, elastic and electronic properties of the newly synthesized nitrogen-containing perovskite-like superconductor ZnNNi3. The optimized lattice parameter, independent elastic constants (C11, C12 and C44), bulk modulus B, compressibility betta, and shear modulus G are evaluated. The band structure, total and site- projected l- decomposed DOSs, the shape of the Fermi surface, the Sommerfeld coefficient and the molar Pauli paramagnetic susceptibility for this novel anti-perovskite are obtained and analyzed in comparison with related anti-perovskites ZnCNi3 and MgCNi3