Ab initio modelling of magnetic anisotropy in Sr3NiPtO6

Physical Chemistry Chemical Physics : PCCP
A-M PradiptoS Picozzi

Abstract

First principles calculations in the framework of Density Functional Theory (DFT) and wavefunction-based correlated methods have been performed to investigate in detail the magnetic anisotropy in Sr3NiPtO6. This material is known for the easy-plane anisotropy with a large anisotropy constant of about 7.5-9.3 meV. We find that by properly choosing the onsite Coulomb repulsion and exchange parameters, DFT can correctly explain the easy-plane magnetocrystalline anisotropy of the material, but the magnitude of the anisotropy constant is underestimated. On the other hand, a quantitative agreement with respect to experiments, both in the magnitude and direction of the magnetic anisotropy, can be recovered by using the wavefunction-based approach which is able to fully describe the multiplet physics. We also show that the presence of structural distortions of the local NiO6 coordination is crucial for stabilizing the magnetic anisotropy in this compound.

References

Aug 15, 1988·Physical Review. B, Condensed Matter·G J Janssen, W C Nieuwpoort
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Aug 15, 1995·Physical Review. B, Condensed Matter·A I LiechtensteinJ Zaanen
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Nov 3, 2001·Physical Review Letters·S NiitakaK Kakurai
Dec 31, 2005·Physical Review Letters·Hua WuL H Tjeng
Jul 13, 2006·The Journal of Physical Chemistry. a·Björn O RoosPer-Olof Widmark
Jun 6, 2009·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Nov 7, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Hongjun XiangMyung-Hwan Whangbo
Apr 23, 2013·Journal of Applied Physics·Y KitaokaT Ito
Apr 10, 2014·Scientific Reports·Xuedong Ou, Hua Wu
Nov 10, 2009·Journal of Chemical Theory and Computation·Rémi MauriceNathalie Guihéry
Oct 12, 2010·Journal of Chemical Theory and Computation·R MauriceC de Graaf

❮ Previous
Next ❯

Citations

Aug 30, 2017·Physical Chemistry Chemical Physics : PCCP·Jianmin ZhangYu Yan
Dec 6, 2019·Physical Chemistry Chemical Physics : PCCP·Miaomiao GuoJunfeng Zhang

❮ Previous
Next ❯

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.