Strain dependent properties of the Bi₂Sr₂CaCu₂O₈ superconductor: an ab initio study

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Ab initio calculations were performed to investigate the effects of strain on the structural, electronic, and vibrational properties of the Bi 2 Sr 2 CaCu 2 O 8 (Bi-2212) compound. To accurately represent the Bi-2212 ground state, a modulation correction was applied, generating a distorted structure with lower symmetry that better represents the incommensurate superstructure observed in this compound. Phonon spectra and electronic properties were calculated under various levels of c -axis strain, ranging from −2.0% to +2.0%. For the electronic properties, minor changes were observed in the electronic density of states and band structure. However, trends could be identified by analyzing the fine features of the band structure through a tight-binding model. The most significant changes were observed in the vibrational properties, where different trends emerged for the various Raman-active modes. The changes observed in the vibrational and electronic properties can be explained by examining the distances and overlap populations of the relevant bonds, as well as the reduced mass of certain modes. This work can serve as an input for analyzing experimental measurements, helping to distinguish structural effects from others.