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Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers SnS2 and ZrS2.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 9/28/2016, Vol. 18 Issue 36, p25151-25160, 10p
- Publication Year :
- 2016
-
Abstract
- We have systematically investigated the effects of transition-metal (TM) atom (Sc–Zn) doping in 2D d<superscript>0</superscript> materials SnS<subscript>2</subscript> and ZrS<subscript>2</subscript>via the density functional theory method. Our results demonstrate that the conductivity and magnetism of SnS<subscript>2</subscript> and ZrS<subscript>2</subscript> can be engineered to spin-polarize half-metal/metal with appropriate TM dopants. For both materials, nontrivial magnetic interactions can be induced by V/Cr/Mn/Fe/Co doping. Specifically, the various behaviors of the magnetic exchanges in TM-doped SnS<subscript>2</subscript> and ZrS<subscript>2</subscript> are due to the competition between the super-exchange, the double exchange, and the p–d exchange interactions, which are dependent on the dopants' chemistry and spatial positions. Thus, our results give potential guidance for future experiments to create functionalized d<superscript>0</superscript> nano-electronic devices. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 18
- Issue :
- 36
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 118100982
- Full Text :
- https://doi.org/10.1039/c6cp02206e