Theoretical study of the structural, electronic and vibrational properties of CdIn2Te4
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| Format: | Artículo científico |
| Language: | en |
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Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.
1999
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| _version_ | 1876443771178057728 |
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| author | Miguel Fuentes Cabrera |
| author_facet | Miguel Fuentes Cabrera |
| contents | Theoretical study of the structural, electronic and vibrational properties of CdIn2Te4 Miguel Fuentes Cabrera Jianjun Dong Otto F. Sankey Física, Astronomía y Matemáticas semiconductors structural properties electronic properties Density Funtional Theory conjugate gradient technique The structural, electronic and vibrational properties of the ordered vacancy compound CdIn2Te4 have been studied theoretically in three phases. They are the tetragonal 4 I and 2m 4 I phases, and a potential high-pressure m 3 Fd phase. We find that (i) the 4 I and 2m 4 I are virtually identical in energy, (ii) a high pressure phase transition from either tetragonal phase to the m 3 Fd is unlikely, and (iii) the tetragonal phases are semiconducting with a direct band gap, while the m 3 Fd is metallic. We have calculated the Raman and IR modes for the 2m 4 I phase and compare with experiment 1999 artículo científico 1665-3521 https://www.redalyc.org/articulo.oa?id=94200982 en http://www.redalyc.org/revista.oa?id=942 Superficies y vacío application/pdf Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C. Superficies y vacío (México) Num.9 |
| format | Artículo científico |
| id | redalyc_94200982 |
| institution | Redalyc |
| language | en |
| publishDate | 1999 |
| publisher | Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C. |
| spellingShingle | Theoretical study of the structural, electronic and vibrational properties of CdIn2Te4 Miguel Fuentes Cabrera Física, Astronomía y Matemáticas semiconductors structural properties electronic properties Density Funtional Theory conjugate gradient technique Theoretical study of the structural, electronic and vibrational properties of CdIn2Te4 Miguel Fuentes Cabrera Jianjun Dong Otto F. Sankey Física, Astronomía y Matemáticas semiconductors structural properties electronic properties Density Funtional Theory conjugate gradient technique The structural, electronic and vibrational properties of the ordered vacancy compound CdIn2Te4 have been studied theoretically in three phases. They are the tetragonal 4 I and 2m 4 I phases, and a potential high-pressure m 3 Fd phase. We find that (i) the 4 I and 2m 4 I are virtually identical in energy, (ii) a high pressure phase transition from either tetragonal phase to the m 3 Fd is unlikely, and (iii) the tetragonal phases are semiconducting with a direct band gap, while the m 3 Fd is metallic. We have calculated the Raman and IR modes for the 2m 4 I phase and compare with experiment 1999 artículo científico 1665-3521 https://www.redalyc.org/articulo.oa?id=94200982 en http://www.redalyc.org/revista.oa?id=942 Superficies y vacío application/pdf Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C. Superficies y vacío (México) Num.9 |
| title | Theoretical study of the structural, electronic and vibrational properties of CdIn2Te4 |
| topic | Física, Astronomía y Matemáticas semiconductors structural properties electronic properties Density Funtional Theory conjugate gradient technique |
| url | https://www.redalyc.org/articulo.oa?id=94200982 |