Elastic Data for Binary Element Structures (FM Initialization) Using Quantum ESPRESSO
Published in Zenodo (CERN European Organization for Nuclear Research) • Nov 3, 2025
Authors:
By STUDENT
Abstract
This dataset presents Elastic calculations for binary element structures (FCC_B1, BCC_B2, Diamond (DIA), and L12) using Quantum ESPRESSO v6.8 and Thermo_pw 1.6.0. The calculations were performed with the PBE exchange-correlation functional, Gaussian smearing (0.02 Ry), and spin polarization enabled....
Subject
Finding related papers...
Discussions
(0)No comments yet
Be the first to share your thoughts!