Study of energy bands and magnetic properties of Co2CrSi Heusler alloy

Abstract

The electronic and magnetic properties of Co 2 CrSi is calculated by using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Density of states (DOS), magnetic moment and band structures of the system are presented. For the exchange and correlation energy, local spin density approximation (LSDA+U) with the inclusion of Hubbard potential U is used. Our calculation shows indirect bandgap of 0•91 eV in the minority channel of DOS. This is supported by band structures and hence favoured the half metallic ferromagnetic (HMF) nature of the system. The effective magnetic moment of 4•006 μB also supported our conclusion with a near integral value. The DOS of Co and Cr were found to hybridize and was also responsible for the ferromagnetic nature of the system.

Gd impurities effect on $$\hbox {Co}_{2}\hbox {CrSi}$$ Co 2 CrSi alloy: first-principle calculations

“…The bandgap is estimated to be 0.56 eV. Our results agree well with earlier DFT studies [9,29,30]. Figure 3 exhibits the partial DOS of Co 2 CrSi.…”

Study of structural, electronic and magnetic properties of CoFeIn and Co2FeIn Heusler alloys

“…Many studies have been performed on the compounds Co 2 FeZ (where Z¼ Al, Si, Ga and Ge) such as the work of Balke et al [12] which employs the x-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) techniques. In addition, some studies of the electronic and the magnetic properties of the Co 2 MnAl and Co 2 CrSi alloys have confirmed the half-metallicity of these compounds [13,14]. Furthermore, many theoretical and experimental investigations of the half-Heusler CoYZ and fullHeusler Co 2 YZ families have been realized [15][16][17][18][19].…”

Half-metallic behavior in non-transition metal based binary compounds XC (X = Be, Mg, Ca, Sr, Ba, and Ra): a first principles study

“…ferromagnetic oxides such as CrO 2 [4] and Fe 3 O 4 [5], some perovskite compounds like Sr 2 FeMoO 6 and Ba 2 Fe(Re/Mo)O 6 [6]. Ground state studies of the electronic and magnetic properties of Co 2 MnAl [7] and Co 2 CrSi [8] by LSDA and Co 2 FeGe (LSDA+U) [9] showed half-metallic ferromagnetism. In our previous calculations many cobalt-based full Heusler compounds like Co 2 TiAl [10], Co 2 VAl [11], Co 2 MnGe [12], Co 2 MnSn [13], Co 2 CrAl and Co 2 CrGa [14], Co 2 MnSi [15], Co 2 CrSb [16], Co 2 CrAs [17], and NiTbSb [18] showed half metallic behavior from first principles studies.…”