Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru2VGexSb1−x (x = 0, 0.5 and 1): A density functional theory study

• Published in: International journal of quantum chemistry Vol. 120; no. 24
• Main Authors: Bouras, Farida, Bentouaf, Ali
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.12.2020; Wiley Subscription Services, Inc
• Subjects: Chemistry; Computation; Density functional theory; Density of states; Electronic structure; FP‐LAPW; Heusler alloys; Heusler compounds; Lattice parameters; Magnetic moments; Magnetic properties; Physical chemistry; Physical properties; Plane waves; Polarization (spin alignment); Quantum physics; spintronics
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26413

We performed an ab initio study using a method named linearized augmented plane wave with a full potential (FP‐LAPW) based on the density functional theory. We predicted the physical properties of Ru2VGexSb1−x (x = 0, 0.5 and 1) Heusler alloys in L21 structure. We computed the magnetic and structural properties using the general gradient approximation. The modified Becke‐Johnson scheme was used to study the electronic structure of these compounds. The obtained results show that the lattice constants and the spin magnetic moments are in favorable agreement compared with theoretical values and experimental data. The computed densities of state (DOSs) of these compounds indicate a half‐metallic behavior with a real gap for the ternary materials, which gives perfect spin polarization, while for the quaternary one, the DOS indicate a nearly half‐metallic character with a pseudogap in the minority spin close to the Fermi level EF. Ru2VGexSb1−x (x = 0, 0.5 and 1) Heusler alloys were studied comprehensively using the FP‐LAPW method. The structural, electronic, and magnetic properties of the full Heusler alloys are computed. Ru2VGe0.5Sb0.5 has been studied for the first time. A comparative study of the electronic structure was conducted using GGA and mBj schemes. The calculated lattice constants and spin magnetic moments are in good agreement with the available theoretical and experimental data.