Volume 104, Number 2, October 2013
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||25 November 2013|
Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds
1 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences Beijing 100190, PRC
2 State Key Laboratory of Metastable Material Sciences and Technology, Yanshan University Qinhuangdao 066004, PRC
3 School of Material Sciences and Engineering, Hebei University Technology - Tianjin 300130, PRC
Received: 17 September 2013
Accepted: 19 October 2013
By using first-principles calculations, we have systematically investigated the phase stability, magnetism and electron-filling behavior of vanadium-based inverse Heusler compounds. Our calculation results indicate that, due to the complex hybridization of the d orbitals for the vanadium atom, the electronic structures of the vanadium-based inverse Heusler compounds show two opened gaps (one locates in the spin-up channel and the other in the spin-down channel) near the Fermi level, originating from different bonding states. Based on the unique electronic structures, we proposed a generalized electron-filling rule, which can qualitatively explain the unusual change of the molecular spin magnetic moment as a function of the total number of valence electrons observed in the vanadium-based inverse Heusler compounds. Moreover, most of the vanadium-based inverse Heusler compounds have a negative formation energy, which indicates that they are promising to be synthesized experimentally.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 75.50.Cc – Other ferromagnetic metals and alloys / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2013
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.