First-principles investigations of the physical properties of magnesium nitridoboride

Research output: Contribution to journalArticle

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.
Original languageEnglish
Pages (from-to)4997-5003
Number of pages7
JournalJournal of physical chemistry. C
Volume113
Issue number12
DOIs
Publication statusPublished - 26 Mar 2009

Fingerprint

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

Cite this

@article{2088756b4d3b48f5bb8c706a82f515e0,
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",
year = "2009",
month = "3",
day = "26",
doi = "10.1021/jp8091286",
language = "English",
volume = "113",
pages = "4997--5003",
journal = "Journal of physical chemistry. C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "12",

}

TY - JOUR

T1 - First-principles investigations of the physical properties of magnesium nitridoboride

AU - Hermet, P.

AU - Goumri-Said, S.

AU - Kanoun, M.B.

AU - Henrard, L.

PY - 2009/3/26

Y1 - 2009/3/26

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=65249101617&partnerID=8YFLogxK

U2 - 10.1021/jp8091286

DO - 10.1021/jp8091286

M3 - Article

AN - SCOPUS:65249101617

VL - 113

SP - 4997

EP - 5003

JO - Journal of physical chemistry. C

JF - Journal of physical chemistry. C

SN - 1932-7447

IS - 12

ER -