Electronic and elastic properties of new nitrogen-containing perovskite-like superconductor ZnNNi3

TL;DR

This study uses first-principles calculations to investigate the structural, elastic, and electronic properties of a new nitrogen-based perovskite superconductor ZnNNi3, comparing it with related compounds.

Contribution

It provides detailed theoretical insights into the properties of ZnNNi3, a newly synthesized superconductor, highlighting its unique electronic and elastic characteristics.

Findings

Optimized lattice parameter and elastic constants determined

Electronic band structure and Fermi surface analyzed

Comparison with related anti-perovskites conducted

Abstract

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