New LaMnO3 surface energy results obtained from density-functional theory

SURFACE SCIENCE

卷:695

Article

Mantz, Yves A.¹ 

[1] US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd,POB 880, Morgantown, WV 26507 USA

关键词: LaMnO3;    Lanthanum manganite;    Perovskite oxide;    Surface energy;    Density-functional theory;   

DOI  :  10.1016/j.susc.2019.121500

来源: Elsevier

【 摘 要 】

The surface energies of cubic LaMnO3 (001), (011), and (111) surfaces are computed as a function of surface model thickness using both asymmetric and symmetric surface models. A new procedure is used to avoid the divergence of the surface energy with increasing model thickness. In the literature, certain relaxed surface energies have been reported for the (001) surface that are significantly different and for the (011) surface that are significantly different. Using the results of this work, these different surface energies for the (001) and (011) surfaces can be explained.

【 授权许可】

Free