Xu-Han Shi, Hai-Yan Li, Zhen Yao, Bing-Bing Liu. First-principles study of Ca5N4 at high pressure [J]. Acta Physica Sinica, 2020, 69(6): 067101-1
- Acta Physica Sinica
- Vol. 69, Issue 6, 067101-1 (2020)
Fig. 1. Stable phases on the convex hulls of Ca-N system at 100 GPa.
Fig. 2. Crystalline structure of the predicted stable Ca5N4: (a) P 21/c phase at 100 GPa; (b), (c) he polyhedron units of Ca5N4.
Fig. 3. Phonon dispersion curves of P 21/c phase at 100 GPa
Fig. 4. Cross-sections of electron local function of P 21/c -Ca5N4 at 100 GPa.
Fig. 5. Band structure and projected density of states of P 21/c -Ca5N4 at 100 GPa, respectively.
Fig. 6. Raman spectrum of P 21/c -Ca5N4 at 100 GPa.
Fig. 7. The X-ray diffraction spectrum of P 21/c -Ca5N4 at 100 GPa.
Set citation alerts for the article
Please enter your email address
© Copyright 2018-2021 | Chinese Laser Press. All Rights Reserved 沪ICP备15018463号-20