First principles investigations on the electronic properties of Cr doped α-Ca(BH4)2

First principles calculations based on the density functional theory were performed to investigate the electronic structures of Cr doped alpha-Ca(BH4)(2) at the Ca and B sites, respectively. The results show that the two doped compounds are half-metallic ferromagnets, and the total magnetic moment has an integral value. The calculated half metallic gaps are 0.98 eV for the Ca doped site and 0.63 eV for the B doped site. These two half metallic gaps are larger than many other half-metallic materials, making these doped compounds interesting candidates for use in spintronic devices. (C) 2017 The Physical Society of the Republic of China(Taiwan). Published by Elsevier B.V. All rights reserved.