Pressure dependence of structural, elastic and electronic properties of α-Al2O3: first-principles calculations

• Main Authors: Liu, Qi-Jun, Liu, Zheng-Tang
• Format: Article
• Language: English
• Published: Penerbit Universiti Kebangsaan Malaysia 2016
• Online Access: http://journalarticle.ukm.my/10301/1/17%20Qi-Jun%20Liu.pdf; http://journalarticle.ukm.my/10301/; http://www.ukm.my/jsm/english_journals/vol45num10_2016/contentsVol45num10_2016.html
• Institution: Universiti Kebangsaan Malaysia

The first-principles calculations were performed to investigate the structural, elastic, mechanical and electronic properties of α-Al2O3 at applied pressure up to 50 GPa. The obtained ground state properties were in agreement with previous experimental and theoretical data. The elastic constants, bu...