Calculations of the atomic and the electronic structures of 4d-transition-metal nitrides

AUTOR(ES)

Paiva, R. de, Nogueira, R. A., Alves, J. L. A.

FONTE

Brazilian Journal of Physics

DATA DE PUBLICAÇÃO

2006-06

RESUMO

A systematic study of the zinc-blende-type 4d-transition-metal nitrides, which still need to be synthesized, is carried out by means of spin-polarized first-principles full-potential-linearized-augmented-plane- wave calculations using the local spin density approximation. In particular, lattice constants, bulk moduli, band structures and density of states are reported, and trends are discussed.

Documentos Relacionados

• Theoretical Study of Molecular and Electronic Structures of 51Knot Systems: Two‑Layered ONIOM Calculations
• Detailed electronic description of triple bonds between transition metal atoms and verification by photoelectron spectroscopy
• Research overview: The liquid-vapor interface of a metal as a vehicle for studying the atomic, electronic, and optical properties of an inhomogeneous liquid
• ESPript/ENDscript: extracting and rendering sequence and 3D information from atomic structures of proteins
• Microstructure and metal-insulator transition in single crystalline KMo4O6