✦ LIBER ✦

Electronic and structural properties of defects in c-BN

✍ Scribed by R. Mota; P. Piquini; T. M. Schmidt; A. Fazzio

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 236 KB
Volume: 65
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)65:5<941::aid-qua57>3.0.co;2-y

No coin nor oath required. For personal study only.

✦ Synopsis

Using a molecular cluster with 71 atoms, we studied the electronic and structural properties of nitrogen vacancy, boron antisite, and oxygen in cubic boron nitride through an ab initio Hartree᎐Fock calculation. We found that all defects introduce a deep state above the middle-energy gap. These defects present a C local symmetry. In 3v the case of nitrogen vacancy, the possibility of the F-center formation is discussed. All the calculations were performed using the program code GAMESS.

📜 SIMILAR VOLUMES

Structural and Electronic Properties of

Structural and Electronic Properties of Semiconductor Cx(BN)1–x Alloy

✍ A. Zaoui; M. Certier; M. Ferhat; O. Pagès; H. Aourag 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 226 KB 👁 1 views

Structural and Electronic Properties of

Structural and Electronic Properties of Neutral Phosphoniobenzo[c]phospholides

✍ Stefan Häp; Laszlo Szarvas; Martin Nieger; Dietrich Gudat 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 427 KB

The neutral monophosphoniobenzo[c]phospholides 2 and 3 were selectively prepared by reduction of bis(triphenylphosphonio)benzophospholide chloride 1[Cl]. Compound 3 was further converted into the borane adduct 6 and the thioxophosphorane 7. All products were characterised by spectroscopic methods an

Electronic Conditions of Diatomic (BN) A

Electronic Conditions of Diatomic (BN) Anions in the Structure of CaNiBN

✍ Björn Blaschkowski; H.-Jürgen Meyer 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 German ⚖ 199 KB

Structural and electronic properties of

Structural and electronic properties of silicon nitride materials

✍ F. De Brito Mota; J. F. Justo; A. Fazzio 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 341 KB 👁 2 views

We developed an empirical potential for interactions between Si and N to describe silicon nitride systems using the Tersoff functional form. With this model, we explored the structural properties of amorphous silicon nitride through the Monte Carlo simulations and compared them to available experime

Structural, Electronic, and Magnetic Pro

Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters

✍ Houqian Sun; You-Hua Luo; Jijun Zhao; Guanghou Wang 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 210 KB 👁 2 views

Electronic and structural properties of

Electronic and structural properties of extended-chain compounds and polymers

✍ Michael Springborg 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB 👁 1 views

Results of density functional calculations on infinite, periodic chains are reported. The method that is applied is based on linearized muffin-tin orbitals as basis functions, although the full potential and not only its muffin-tin part is included in the calculations. Special emphasis is put on ana