First-principles investigations of the physical properties of magnesium nitridoboride

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

In this article, we investigate the electronic, dielectric, dynamic, and elastic properties of new magnesium nitridoboride (MgNB) using a first-principles approach based on density functional theory. No available experimental or theoretical investigations of these physical properties have been previously reported in the literature. Our work shows that MgNB is a semiconducting positive uniaxial trigonal material with an indirect band gap (Z-L) of 1.76 eV and mixed ionic-covalent character. In addition, its electronic dielectric tensor is nearly isotropic, and the magnitude of its components is similar to those reported for ferroelectric materials. By contrast, its static dielectric tensor is strongly anisotropic in the plane orthogonal to its optical axis. This anisotropy is mainly governed by a highly polar low-frequency mode assigned to localized Mg motions. Furthermore, this material is mechanically stable, and its bulk and shear moduli are larger than those reported on III-V semiconductors. These results suggest that MgNB could be a promising potential material for applications in optoelectronics.
langue originaleAnglais
Pages (de - à)4997-5003
Nombre de pages7
journalJournal of physical chemistry. C
Volume113
Numéro de publication12
Les DOIs
étatPublié - 26 mars 2009

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Magnesium
magnesium
Physical properties
physical properties
Tensors
Elastic moduli
tensors
ferroelectric materials
bulk modulus
electronics
Optoelectronic devices
dynamic characteristics
Ferroelectric materials
Density functional theory
dielectric properties
Energy gap
Anisotropy
elastic properties
density functional theory
shear

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title = "First-principles investigations of the physical properties of magnesium nitridoboride",
abstract = "In this article, we investigate the electronic, dielectric, dynamic, and elastic properties of new magnesium nitridoboride (MgNB) using a first-principles approach based on density functional theory. No available experimental or theoretical investigations of these physical properties have been previously reported in the literature. Our work shows that MgNB is a semiconducting positive uniaxial trigonal material with an indirect band gap (Z-L) of 1.76 eV and mixed ionic-covalent character. In addition, its electronic dielectric tensor is nearly isotropic, and the magnitude of its components is similar to those reported for ferroelectric materials. By contrast, its static dielectric tensor is strongly anisotropic in the plane orthogonal to its optical axis. This anisotropy is mainly governed by a highly polar low-frequency mode assigned to localized Mg motions. Furthermore, this material is mechanically stable, and its bulk and shear moduli are larger than those reported on III-V semiconductors. These results suggest that MgNB could be a promising potential material for applications in optoelectronics.",
author = "P. Hermet and S. Goumri-Said and M.B. Kanoun and L. Henrard",
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First-principles investigations of the physical properties of magnesium nitridoboride. / Hermet, P.; Goumri-Said, S.; Kanoun, M.B.; Henrard, L.

Dans: Journal of physical chemistry. C, Vol 113, Numéro 12, 26.03.2009, p. 4997-5003.

Résultats de recherche: Contribution à un journal/une revueArticle

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