Enhanced magnetic anisotropy and Curie temperature of the NiI2 monolayer by applying strain: a first-principles study

Physical Chemistry Chemical Physics : PCCP
Hecheng HanYu Yan

Abstract

Two-dimensional (2D) intrinsic ferromagnetic semiconductors with high magnetic anisotropy (MA) and Curie temperature (TC) are desirable for low-dimensional spintronic applications. We present here the structural stability, MA and TC of the semiconducting NiI2 monolayer under strain from -4% to 4% using first-principles calculations. The unstrained NiI2 monolayer exhibits an in-plane magnetic anisotropy energy of -0.11 meV per unit cell and a TC of 79 K. Most noteworthily, the in-plane MA and TC of the NiI2 monolayer are simultaneously enhanced under compressive strain; meanwhile, the NiI2 monolayer is still stable. In particular, when the compressive strain reaches -4%, the in-plane MA is more than three times higher than that in the unstrained system. Based on the second-order perturbation theory of spin-orbit coupling, the density of states and the orbital magnetic anisotropy contributions are analyzed, indicating that the compressive strain effect originates from the increase of the negative contribution from the spin-orbit coupling interaction between the opposite spin py and px orbitals of the I atom. This study provides a promising route for exploring new 2D ferromagnetic semiconductors with higher MA and TC.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jul 15, 1991·Physical Review. B, Condensed Matter·V I AnisimovO K Andersen
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jun 1, 1993·Physical Review. B, Condensed Matter·D s WangA J Freeman
Dec 15, 1993·Physical Review. B, Condensed Matter·V I AnisimovG A Sawatzky
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 10, 2006·Physical Review Letters·Heather J KulikNicola Marzari
Mar 3, 2007·Nature Materials·A K Geim, K S Novoselov
Apr 28, 2009·Physical Review Letters·A V KrasheninnikovR M Nieminen
Oct 13, 2012·ACS Nano·Yungang ZhouFei Gao
Mar 8, 2013·ACS Nano·Sheneve Z ButlerJoshua E Goldberger
Nov 21, 2014·Physical Chemistry Chemical Physics : PCCP·Vadym V KulishPing Wu
Oct 10, 2015·Physical Chemistry Chemical Physics : PCCP·Junyi LiuPuru Jena
Jan 2, 2016·Physical Review Letters·Xuedong OuHua Wu
Aug 30, 2017·Physical Chemistry Chemical Physics : PCCP·Jianmin ZhangYu Yan
Feb 6, 2018·Journal of the American Chemical Society·Naihua MiaoZhimei Sun
Jun 8, 2018·Nature Nanotechnology·Andrew J MannixMark C Hersam

❮ Previous
Next ❯

Citations

Oct 30, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hao ChangPing Qian

❮ Previous
Next ❯

Methods Mentioned

BETA
AFM

Software Mentioned

Vienna ab initio simulation package ( VASP )
PHONOPY

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Physical Review. B, Condensed Matter
H I StarnbergH P Hughes
Journal of Physics. Condensed Matter : an Institute of Physics Journal
Fazle Subhan, Jisang Hong
Physical Review. B, Condensed Matter
da Silva AJ, L M Falicov
© 2021 Meta ULC. All rights reserved