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Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface
The atomic and electronic structure of four variants of Te-terminated CdTe(111) B –(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic laye...
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| Published in: | Semiconductors (Woodbury, N.Y.) N.Y.), 2017-01, Vol.51 (1), p.23-33 |
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| Language: | English |
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| cites | cdi_FETCH-LOGICAL-c344t-f1b023c1f22cd13123629154c9c01d71a0946e6f8eb188c1efaf5b73a5aa8adf3 |
| container_end_page | 33 |
| container_issue | 1 |
| container_start_page | 23 |
| container_title | Semiconductors (Woodbury, N.Y.) |
| container_volume | 51 |
| creator | Bekenev, V. L. Zubkova, S. M. |
| description | The atomic and electronic structure of four variants of Te-terminated CdTe(111)
B
–(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated that relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed. |
| doi_str_mv | 10.1134/S106378261701002X |
| format | article |
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B
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| ispartof | Semiconductors (Woodbury, N.Y.), 2017-01, Vol.51 (1), p.23-33 |
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| subjects | Atomic structure ATOMS CADMIUM TELLURIDES CHEMICAL BONDS DENSITY FUNCTIONAL METHOD Density functional theory Electron states ELECTRONIC STRUCTURE ELECTRONS HYDROGEN Hydrogen atoms Interfaces LAYERS Magnetic Materials Magnetism MATERIALS SCIENCE Physics Physics and Astronomy RELAXATION SUPERLATTICES SURFACES THIN FILMS |
| title | Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface |
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