Publication details
A first-principles study of energetics of As, Sb and Bi along selected deformation paths and its application to structure of epitaxial thin films
| Authors | |
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| Year of publication | 2013 |
| Type | Appeared in Conference without Proceedings |
| MU Faculty or unit | |
| Citation | |
| Description | We present a comprehensive density-functional-theory study of total energy and structural properties of As, Sb and Bi in their A7 ground state and three cubic modifications. Energy profiles calculated along several deformation paths are employed to determine the structure parameters of As, Sb and Bi thin films on various substrates with the (111) cubic or (0001) hexagonal geometry. |