Study of the orpiment and anorpiment phases of As2S3 under pressure
In this work we study the pressure behaviour of the orpiment (monoclinic) and anorpiment (triclinic) layered structures of As2S3 by means of ab initio calculations performed within the density functional theory, as part of an ongoing theoretical and experimental joint effort to provide a comprehensi...
| Autores: | , , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2017 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/159048 |
| Acceso en línea: | http://hdl.handle.net/10261/159048 |
| Access Level: | acceso abierto |
| Palabra clave: | Arsenic compounds Calculations Chemical bonds Ab initio calculations Layered Structures Vibrational properties Density functional theory |
| Sumario: | In this work we study the pressure behaviour of the orpiment (monoclinic) and anorpiment (triclinic) layered structures of As2S3 by means of ab initio calculations performed within the density functional theory, as part of an ongoing theoretical and experimental joint effort to provide a comprehensive picture of the bonding of this interesting material and the evolution of its structural, electronic, and vibrational properties under pressure. © Published under licence by IOP Publishing Ltd. |
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