Physical and Superconducting Properties of Chiral Noncentrosymmetric TaRh2B2 and NbRh2B2: A Comprehensive DFT Study AITranslate

Basic Information:

DOI：https://doi.org/10.1021/acsaelm.1c01252

Chinese Library Classification Number:

Citation Information:

TaRh2B2 and NbRh2B2 possess a chiral structure with noncentrosymmetric superconductivity. To explore their fascinating physics and physical properties, an ab-initio density functional theory (DFT) approach is used. The structural aspects, mechanical properties, electronic features, thermophysical and superconducting properties of TaRh2B2 and NbRh2B2 compounds are investigated and thoroughly discussed. This study provides a detailed valuable insight into the mechanical and optical properties of chiral noncentrosymmetric TaRh2B2 and NbRh2B2 compounds for the first time. The structural parameters are optimized using DFT and are in well accordance with experimental reports. This study reveals that both compounds are mechanically stable, ductile, and machinable. The estimated melting temperatures of TaRh2B2 and NbRh2B2 are ∼2302 and ∼2194 K, respectively. Various anisotropy indices reveal the anisotropic nature of these compounds. The analysis of optical functions suggests that both compounds might be suitable as prominent reflectors. The study of density of states (DOS) exhibits that the d orbital contribution is the most prominent near the Fermi level, EF. The evaluated total DOS values at EF are 1.60 and 1.79 states/eV/fu for TaRh2B2 and NbRh2B2, respectively. The estimated electron–phonon coupling constants using the inverted McMillan equation are ∼0.585 and ∼0.618 for TaRh2B2 and NbRh2B2, respectively, which agree well with the previous report.