Excited Multiplets of Eu in GaN

Hourahine, B.

doi:10.1557/opl.2011.525

Cited by 2 publications

(1 citation statement)

References 22 publications

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“…Recently, a constrained DFT approach was proposed by Hourahine 134 which could potentially deal with such situations. It minimizes the DFT total energy under the constraint of a particular set of L, S, M L , M S quantum numbers.…”

Section: G Dynamical Mean Field Theorymentioning

confidence: 99%

Rare-earth mononitrides

Natali

Ruck

Plank

et al. 2013

Progress in Materials Science

158

240

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When the rare earth mononitrides (RENs) first burst onto the scientific scene in the middle of last century, there were feverish dreams that their strong magnetic moment would afford a wide range of applications. For decades research was frustrated by poor stoichiometry and the ready reaction of the materials in ambient conditions, and only recently have these impediments finally been overcome by advances in thin film fabrication with ultra-high vacuum based growth technology. Currently, the field of research into the RENs is growing rapidly, motivated by the materials demands of proposed electronic and spintronic devices. Both semiconducting and ferromagnetic properties have been established in some of the RENs which thus attract interest for the potential to exploit the spin of charge carriers in semiconductor technologies for both fundamental and applied science. In this review, we take stock of where progress has occurred within the last decade in both theoretical and experimental fields, and which has led to the point where a proof-of-concept spintronic device based on RENs has already been demonstrated. The article is organized into three major parts. First, we describe the epitaxial growth of REN thin films and their structural properties, with an emphasis on their prospective spintronic applications. Then, we conduct a critical review of the different advanced theoretical calculations utilised to determine both the electronic structure and the origins of the magnetism in these compounds. The rest of the review is devoted to the recent experimental results on optical, electrical and magnetic properties and their relation to current theoretical descriptions. These results are discussed particularly with regard to the controversy about the exact nature of the magnetic state and conduction processes in the RENs.Comment: 34 pages, 14 figure

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Section: G Dynamical Mean Field Theorymentioning

confidence: 99%

Rare-earth mononitrides

Natali

Ruck

Plank

et al. 2013

Progress in Materials Science

158

240

View full text Add to dashboard Cite

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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Hourahine

Aradi

Blüm

et al. 2020

The Journal of Chemical Physics

837

669

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DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

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Excited Multiplets of Eu in GaN

Cited by 2 publications

References 22 publications

Rare-earth mononitrides

Rare-earth mononitrides

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

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