ABSTRACT The spinel oxides SnV2O4 and SnCr2O4 are analysed to reveal the mechanical, electronic and magnetic properties using Wien2k software. The negative formation energy and positive elastic constants shows the studied materials are thermodynamically and mechanically favorable. In ferromagnetic (FM) state more energy release than antiferromagnetic (AFM) state. The above room temperature magnetism is elaborated by spin polarisation, exchange mechanism, direct Δx(d) and indirect Δx(pd) exchange energy and crystal field energy Δx(CF). The shifting of magnetic moment form V/Cr sites to Sn/V sites illustrate the ferromagnetism is caused by pd hybridisation that affects the net orientation of electrons spin and hence, it increases the importance of the materials for spin-dependent electronic applications.

中文翻译：

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通过 DFT 探测 SnV2O4 和 SnCr2O4 尖晶石氧化物的机械行为、自旋交换量子机制和磁性

摘要 使用 Wien2k 软件分析尖晶石氧化物 SnV2O4 和 SnCr2O4 以揭示其机械、电子和磁性能。负的形成能和正的弹性常数表明所研究的材料在热力学和机械上都是有利的。在铁磁 (FM) 状态下，比反铁磁 (AFM) 状态释放更多的能量。上述室温磁性通过自旋极化、交换机制、直接 Δx(d) 和间接 Δx(pd) 交换能和晶体场能 Δx(CF) 进行阐述。磁矩从 V/Cr 位点到 Sn/V 位点的转移说明铁磁性是由影响电子自旋净取向的 pd 杂化引起的，因此，它增加了材料对于自旋相关电子应用的重要性。