Structural stability and electronic structure of transition metal compound: HfN

Autor:	Sadhna Singh, Madhu Sarwan, V. Abdul Shukoor
Rok vydání:	2018
Předmět:	Transition metal nitrides Materials science Transition metal chemistry Structural stability Chemical physics chemistry.chemical_element Density functional theory Electronic structure Nitride Electronic properties Hafnium
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
Popis:	The structural stability of transition metal nitride (HfN) has been investigated using density functional theory (DFT) with the help of Quantum-espresso codes. Our calculations confirm that the hafnium nitride (HfN) is stable in zinc-blende (B3) and rock-salt (B1) type structure. We have also reported the structural and electronic properties of HfN compound. These structural properties have been compared with experimental and theoretical data available on this compound.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6bb15155a5dd77c8f337e2372d186988 https://doi.org/10.1063/1.5032638 Zobrazit plný text záznamu