Ab-Initio calculations including Van der Waals interactions: the SnS2 layered material

Seminóvski Pérez, Yohanna and Palacios Clemente, Pablo and Wahnón Benarroch, Perla and Grau-Crespo, Ricardo (2012). Ab-Initio calculations including Van der Waals interactions: the SnS2 layered material. In: "VII Reunión del Grupo Especializado de Física del Estado Sólido (GEFES2012)", 25/01/2012 - 27/01/2012, Madrid, Spain. p. 1.

Description

Title: Ab-Initio calculations including Van der Waals interactions: the SnS2 layered material
Author/s:
  • Seminóvski Pérez, Yohanna
  • Palacios Clemente, Pablo
  • Wahnón Benarroch, Perla
  • Grau-Crespo, Ricardo
Item Type: Presentation at Congress or Conference (Other)
Event Title: VII Reunión del Grupo Especializado de Física del Estado Sólido (GEFES2012)
Event Dates: 25/01/2012 - 27/01/2012
Event Location: Madrid, Spain
Title of Book: VII Reunión del Grupo Especializado de Física del Estado Sólido (GEFES2012)
Date: 2012
Subjects:
Faculty: Instituto de Energía Solar (IES) (UPM)
Department: Tecnologías Especiales Aplicadas a la Aeronáutica [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

Full text

[img]
Preview
PDF - Requires a PDF viewer, such as GSview, Xpdf or Adobe Acrobat Reader
Download (61kB) | Preview

Abstract

Tin disulfide SnS2 was recently proposed as a high efficiency solar cell precursor [1]. The aim of this work is a deep study of the structural disposition of the most important polytipes of this layered material, not only describing the electronic correlation but also the interatomic Van der Waals interactions that is present between the layers. The two recent implementations to take Van der Waals interactions into account in the VASP code are the self-consistent Dion et al. [2] functional optimized for solids by Michaelides et al [3] and the Grimme [4] dispersion correction that is applied after each autoconsistent PBE electronic calculation. In this work these two methods are compared with DFT PBE functional. The results we will presented at this Conference, demonstrates the enhancement of the geometric parameters by the use of the Van der Waals interactions in agreement with the experimental values.

More information

Item ID: 22908
DC Identifier: http://oa.upm.es/22908/
OAI Identifier: oai:oa.upm.es:22908
Deposited by: Memoria Investigacion
Deposited on: 23 Mar 2014 09:50
Last Modified: 18 Mar 2020 09:07
  • Logo InvestigaM (UPM)
  • Logo GEOUP4
  • Logo Open Access
  • Open Access
  • Logo Sherpa/Romeo
    Check whether the anglo-saxon journal in which you have published an article allows you to also publish it under open access.
  • Logo Dulcinea
    Check whether the spanish journal in which you have published an article allows you to also publish it under open access.
  • Logo de Recolecta
  • Logo del Observatorio I+D+i UPM
  • Logo de OpenCourseWare UPM