Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)-Reference-Cited by-同舟云学术

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Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2)

Published:2017 Issue:40 Volume:19 Page:27478-27488
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dzade Nelson Y.¹²³⁴⁵^ORCID,de Leeuw Nora H.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Earth Sciences

2. Utrecht University

3. Princetonplein 9

4. Utrecht

5. The Netherlands

Abstract

Marcasite FeS₂ and its surfaces properties have been investigated by Hubbard-corrected density functional theory (DFT+U) calculations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP04413E

Reference112 articles.

1. Chemistry of Iron Sulfides

2. Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study

3. Electrodeposition of pyrite(FeS2) thin films for photovoltaic cells

4. Air Stable, Photosensitive, Phase Pure Iron Pyrite Nanocrystal Thin Films for Photovoltaic Application

5. Synthesis, characterization and processing of cubic iron pyrite nanocrystals in a photovoltaic cell

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