Copyright © 2025 Authors retain the copyright of this article. This article is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

@article{170207,
        author = {Janardan Prasad Pandey},
        title = {Structural studies of cubic crystals: DFT approach},
        journal = {International Journal of Innovative Research in Technology},
        year = {2024},
        volume = {11},
        number = {6},
        pages = {3612-3616},
        issn = {2349-6002},
        url = {https://ijirt.org/article?manuscript=170207},
        abstract = {Flexibility of materials is involved in determining the load carrying ability and the strength to withstand the exerted load without any deformation. The necessity to understand the physical properties of material becomes an urgent urge to know the fracturing limits of materials for the structural engineering. The current study is aimed to describe the elastic constants for isotropic materials by the relationship between the impose stress and the strain produce within the elastic limit are investigated for certain prescribed materials.  The calculation follows the ab initio methodology as a tool for determining the 2nd-order and higher-order elastic constants based on the principle of Density Functional Theory (DFT) which follows on the combination of quantum mechanics with computational techniques. We establish Quantum ESPRESSO as tool for investigating the 2nd-order elastic constants implemented by two approaches based on basic numerical differentiation of the ground energy and the functionals of stress-strain relation by selective codes.},
        keywords = {DFT, Quantum Espresso, Bulk Modulus},
        month = {December},
        }