Exploring novel phases of Cd-O system at ambient pressure

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• 作者：A. Zaoui^a ; ^{azaoui@polytech-lille.fr} ; M. Ferhat^b
• 关键词：First-principles evolutionary searches ; CdO2 ; Pa3 ; LDA-1/2
• 刊名：Physics Letters A
• 出版年：2017
• 出版时间：19 February 2017
• 年：2017
• 卷：381
• 期：7
• 页码：685-688
• 全文大小：348 K
• 卷排序：381

文摘

Evolutionary searches are used to explore stable Cd–O compounds at ambient pressure. New cubic thermodynamically stable phase CdO2 with space group Pa3 is obtained. Two metastable compounds: zinc-blende and wurtzite phases of CdO have been discovered at ambient pressure. Elastic constants and phonon show that Pa3, zinc-blende and wurtzite structures are mechanically and dynamically stable. Zinc-blende and wurtzite phases are semiconducting with a direct band gap (Γ–ΓΓ–Γ) of 0.89 eV and 0.97 eV respectively.