We report a comparative study of the electronic structure and magnetic properties of two cobalt compounds Co₃O₄ and Co₃S₄, through first-principles Hubbard-U calculations. Our results indicate that Co₃O₄ and Co₃S₄ have similarities in crystal structure (normal spinel), magnetic order (antiferromagnetism), Co spin configuration (high spin Co²⁺ and low spin Co³⁺), and comparable band-gap energy. However, the U-dependence on electronic structure in two materials are different from each other. With a change in the applied U values, the band dispersion and the type of band gap are significantly changed in Co₃O₄, while the band-gap energy only is affected in Co₃S₄.

我们通过第一原理Hubbard- U计算报告了两种钴化合物Co ₃ O ₄和Co ₃ S ₄的电子结构和磁性的比较研究。我们的结果表明，Co ₃ O ₄和Co ₃ S ₄在晶体结构（正常尖晶石），磁序（反磁性），Co自旋结构（高自旋Co ²⁺和低自旋Co ³⁺）以及可比的能带-方面具有相似性。缺口能量。但是，两种材料对电子结构的U依赖性互不相同。随着应用的变化在Co ₃ O _4中，U值，带分散和带隙类型发生了显着变化，而在Co ₃ S _4中仅带隙能量受到影响。