The structural, electronic and magnetic properties of FeCr2O4 and CrFe2O4 spinels have been investigated by the first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method, within the generalized gradient approximation (GGA-PBE) and GGA-[Formula: see text] scheme. The stability of these spinels in the normal and inverse phases is evaluated.The spin-polarized electronic band structures and density of states of FeCr2O4 calculated by GGA-PBE and GGA-[Formula: see text] show that the minority spin channel has metallic nature and the majority spin channel has a half-metallic (HM) gap of 0.25[Formula: see text]eV and 1.30 eV, respectively. CrFe2O4 shows that both minority and majority spin channels have metallic nature when using GGA-PBE and half-semiconducting behavior with half-semiconductor gap of 0.71[Formula: see text]eV when using GGA-[Formula: see text], with magnetic moment of 2[Formula: see text][Formula: see text] per formula unit. Analysis of density of states of these compounds indicates that the magnetic moment mainly originates from the strong spin-polarization of 3[Formula: see text] states of Fe and Cr atoms. Presence of HMF in FeCr2O4 and CrFe2O4 spinels makes these compounds promising compounds for spintronic applications.

中文翻译：

---

铁铬尖晶石中铁磁性的第一性原理研究：FeCr2O4 和 CrFe2O4

FeCr的结构、电子和磁性2○4和铬铁2○4在广义梯度近似 (GGA-PBE) 和 GGA-[公式：见正文] 方案中，已通过基于密度泛函理论 (DFT) 和全势线性化增强平面波方法的第一性原理方法研究尖晶石. 评价了这些尖晶石在正相和反相中的稳定性。FeCr的自旋极化电子能带结构和态密度2○4由GGA-PBE和GGA-[公式：见正文]计算表明，少数自旋通道具有金属性质，多数自旋通道具有0.25[公式：见正文]eV和1.30 eV的半金属（HM）间隙，分别。铬铁2○4表明使用 GGA-PBE 时，少数和多数自旋通道都具有金属性质，半半导体间隙为 0.71 [公式：见文本]eV 时使用 GGA-[公式：见文本]，磁矩为2[公式：见正文][公式：见正文]每个公式单位。对这些化合物的态密度分析表明，磁矩主要来源于Fe和Cr原子的3[公式：见正文]态的强自旋极化。FeCr 中 HMF 的存在2○4和铬铁2○4尖晶石使这些化合物成为自旋电子应用的有前景的化合物。