Disorder-robust bands from anisotropic orbitals in a coordination polymer semiconductor

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Daniel Packwood, Pichaya Pattanasattayavong

Abstract

While the effects of structural disorder on the electronic properties of solids are poorly understood, it is widely accepted that spatially isotropic orbitals lead to robustness against disorder. In this paper, we use first-principles calculations to show that a cluster of occupied bands in the coordination polymer semiconductor copper(I) thiocyanate undergo relatively little fluctuation in the presence of thermal disorder - a surprising finding given that these bands are composed of spatially anisotropic d-orbitals. Analysis with the tight-binding method and a stochastic network model suggests that the robustness of these bands to thermal disorder can be traced to the way in which these orbitals are aligned with respect to each other. This special alignment causes strong inverse statistical correlations between orbital-orbital distances, making these bands robust to random fluctuations of these distances. As well as proving that disorder-robust electronic properties can be achieved even with anisotropic orbitals, our results provide a concrete example of when simple 'averaging' methods can be used to treat thermal disorder in electronic structure calculations.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 26, 2013·Methods in Molecular Biology·Charles C David, Donald J Jacobs
Dec 20, 2013·Proceedings. Mathematical, Physical, and Engineering Sciences·D M PackwoodW Teizer
Apr 2, 2015·Annual Review of Physical Chemistry·Aurora Pribram-JonesKieron Burke
Aug 26, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·E RidolfiC H Lewenkopf
Mar 24, 2016·Nature Materials·Xinge YuAntonio Facchetti
Jun 2, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Leonidas Tsetseris
Jul 28, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Kelvin H L ZhangRussell G Egdell
Mar 8, 2017·Proceedings of the National Academy of Sciences of the United States of America·John P PerdewAndreas Görling

❮ 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.