Sr2CrMO6 [M = Mo, W and Re] superior half-metallic magnetic materials.

      Аннотация: Half-metallic (HM) ferrimagnetic (FI) inorganic materials are currently of high interest for a wide variety of spintronics applications. A large number of spintronics devices exploit both the intrinsic spin of the electron and its associated magnetic moment, in addition to its fundamental electric charge. HM and FI double perovskite oxides are crystalline condensed magnetic materials show 100% spin-polarization (P = ±1) of conduction electrons, which are metallic for spin-down orientation, while they are semiconductors or insulators for spin-up orientation. In the present project, the crystal structure, electronic and magnetic properties of a series of chromium based double perovskite oxides Sr2CrMO6 (M = Mo, W and Re) are studied in detail by using the density functional theory (DFT) within the local spin density approximation (LSDA), where the exchange-correlation of energy U is considered in the (LSDA+U) method. The HM and FI attribute mainly to the pdd-? super-exchange interaction between the spin-down orbitals of Cr3+ (t2g) and M5+ (t2g) via the intermediate nonmagnetic O (2p?). Sr2CrMO6 crystals show some remarkable phenomena.

Ключевые слова: magnetic materials, spintronics, Double perovskite oxides, half-metallic, LSDA+U method