Abstract The electronic and magnetic properties of Cu2MgV2O8 and CuMg2V2O8 compounds are reported. Ab initio calculations are performed by means of the Full-Potential Local Orbital Minimum Basis (FPLO) method within the Density Functional Theory (DFT). The effect of electron correlations is included in the generalized gradient approximation (GGA + U). The calculations have shown that unparalleled alignment of Cu spin moments is stable in both systems. The magnetic moment of copper is close to 0.77(0.73)μB in Cu2MgV2O8 and CuMg2V2O8, respectively. The values of the band gaps are estimated as 1.96 (1.97) eV in Cu2Mg2V2O8 and in CuMgV2O8, respectively.

中文翻译：

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Cu2MgV2O8 和 CuMg2V2O8 的电子和磁特性——从头研究

摘要 报道了Cu2MgV2O8 和CuMg2V2O8 化合物的电子和磁性。Ab initio 计算是通过密度泛函理论 (DFT) 中的全势局部轨道最小基 (FPLO) 方法进行的。电子相关性的影响包含在广义梯度近似 (GGA + U) 中。计算表明，Cu 自旋矩的无与伦比的排列在两个系统中都是稳定的。铜在 Cu2MgV2O8 和 CuMg2V2O8 中的磁矩分别接近 0.77(0.73)μB。Cu2Mg2V2O8 和 CuMgV2O8 的带隙值分别估计为 1.96 (1.97) eV。