Pressure-induced yttrium oxides with unconventional stoichiometries and novel properties

作者: Eva Zurek , Guochun Yang , Guochun Yang , Fei Li , Fei Li

DOI: 10.1103/PHYSREVMATERIALS.5.044802

关键词: SuperconductivityStoichiometryOxygen contentCrystallographyYttriumMaterials scienceHigh pressureElectronic structureFuture studies

摘要: The oxygenic motifs (eg, O 2–, O 2 2–O 2 2–, and O 2–) that are present in compounds have a substantial effect on their electronic structure and behavior. Herein, first-principles swarm-…

参考文章(82)
Yundi Quan, Victor Pardo, Warren E. Pickett, Formal valence, 3d-electron occupation, and charge-order transitions. Physical Review Letters. ,vol. 109, pp. 216401- ,(2012) , 10.1103/PHYSREVLETT.109.216401
A. P. Drozdov, M. I. Eremets, I. A. Troyan, V. Ksenofontov, S. I. Shylin, Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system Nature. ,vol. 525, pp. 73- 76 ,(2015) , 10.1038/NATURE14964
Jin Zhang, Artem R. Oganov, Xinfeng Li, Kan-Hao Xue, Zhenhai Wang, Huafeng Dong, Pressure-induced novel compounds in the Hf-O system from first-principles calculations Physical Review B. ,vol. 92, pp. 184104- ,(2015) , 10.1103/PHYSREVB.92.184104
Wei Sun, Ya Song, Xue-Qing Gong, Li-mei Cao, Ji Yang, An efficiently tuned d-orbital occupation of IrO2 by doping with Cu for enhancing the oxygen evolution reaction activity Chemical Science. ,vol. 6, pp. 4993- 4999 ,(2015) , 10.1039/C5SC01251A
M Lüders, MAL Marques, NN Lathiotakis, Andrea Floris, Gianni Profeta, L Fast, Alessandra Continenza, S Massidda, EKU Gross, None, Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals Physical Review B. ,vol. 72, pp. 024545- ,(2005) , 10.1103/PHYSREVB.72.024545
Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou, Yanming Ma, Reactions of xenon with iron and nickel are predicted in the Earth's inner core Nature Chemistry. ,vol. 6, pp. 644- 648 ,(2014) , 10.1038/NCHEM.1925
F.H. Spedding, J.J. Hanak, A.H. Daane, High temperature allotropy and thermal expansion of the rare-earth metals Journal of The Less Common Metals. ,vol. 3, pp. 110- 124 ,(1961) , 10.1016/0022-5088(61)90003-0
P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey, Full-potential, linearized augmented plane wave programs for crystalline systems Computer Physics Communications. ,vol. 59, pp. 399- 415 ,(1990) , 10.1016/0010-4655(90)90187-6
Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma, Predicted novel high-pressure phases of lithium. Physical Review Letters. ,vol. 106, pp. 015503- 015503 ,(2011) , 10.1103/PHYSREVLETT.106.015503