3d transition metal impurities in diamond: electronic properties and chemical trends (2013)
- Authors:
- USP affiliated authors: ASSALI, LUCY VITORIA CREDIDIO - IF ; MACHADO, WANDA VALLE MARCONDES - IF ; JUSTO FILHO, JOAO FRANCISCO - EP
- Unidades: IF; EP
- Subjects: CRISTALOGRAFIA FÍSICA (DEFEITO); PROPRIEDADES DOS SÓLIDOS
- Language: Inglês
- Abstract: First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double semi-vacancy sites, and large energies in the interstitial one. Going from Sc to Cu, the 3d-related energy levels in the bandgap move from the top of the bandgap toward the valence band in all three sites. Trends in electronic properties and transition energies of the impurities, in the substitutional or interstitial sites, are well described by a simple microscopic model considering the electronic occupation of the 3d-related levels. On the other hand, for the impurities in the double semi-vacancy site, there is a weak interaction between the divacancy- and the 3d-related orbitals, resulting in in vacancy- and 3d-related levels in the materials bandgap.
- Imprenta:
-
ABNT
ASSALI, Lucy Vitoria Credidio e MACHADO, Wanda Valle Marcondes e JUSTO FILHO, João Francisco. 3d transition metal impurities in diamond: electronic properties and chemical trends. . São Paulo: Instituto de Física, Universidade de São Paulo. Disponível em: http://lanl.arxiv.org/pdf/1307.3278v1.pdf. Acesso em: 10 fev. 2026. , 2013 -
APA
Assali, L. V. C., Machado, W. V. M., & Justo Filho, J. F. (2013). 3d transition metal impurities in diamond: electronic properties and chemical trends. São Paulo: Instituto de Física, Universidade de São Paulo. Recuperado de http://lanl.arxiv.org/pdf/1307.3278v1.pdf -
NLM
Assali LVC, Machado WVM, Justo Filho JF. 3d transition metal impurities in diamond: electronic properties and chemical trends [Internet]. 2013 ;[citado 2026 fev. 10 ] Available from: http://lanl.arxiv.org/pdf/1307.3278v1.pdf -
Vancouver
Assali LVC, Machado WVM, Justo Filho JF. 3d transition metal impurities in diamond: electronic properties and chemical trends [Internet]. 2013 ;[citado 2026 fev. 10 ] Available from: http://lanl.arxiv.org/pdf/1307.3278v1.pdf - Defects in mercuric iodide: an APW investigation
- Propriedades estruturais e mecânicas do 'alfa'-'HgI IND.2'
- 3d-transition metals in cubic and hexagonal silicon carbide
- Rare-earth impurities in gallium nitride: the role of the Hubbard potential
- Propriedades estruturais e mecânicas do 'alfa'-'HgI IND.2'
- Manganese impurities in boron nitride
- Functionalized adamantane: fundamental building blocks for nanostructure self-assembly
- Lanthanide impurities in wide bandgap semiconductors: a possible roadmap for spintronic devices
- Titanium impurities in silicon, diamond, and silicon carbide
- Boron and nitrogen functionalized diamondoids: a first principles investigation
How to cite
A citação é gerada automaticamente e pode não estar totalmente de acordo com as normas
