CHEN Ting, PANG Jun, HE Hong, DU Yinyan, XIANG Chaokai, JIA Qian, LIU Jiao, YU Yue, DU Chengxu, WU Zhimin
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The geometry structures of Li1±y (Mg1-xFex)P (x=0.125; y=0, 0.125) were optimized by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory (DFT)。Then the electronic structures, formation energies, density of states, overlapping charge distribution and electrical parameters of ions near the body central ions were calculated。The results reveal that Fe doped LiMgP was an outstanding half-metallic ferromagnet with large half-metallic energy gap of 0.500 eV and controllable electromagnetic properties, which was expected to be a good candidate of spintronic devices with great potential application。The chemical bonds of pure LiMgP were polarized covalent bonds。Fe doping led to form stronger Fe-P covalent bond than that of Mg-P。The interaction between Fe ions and Li, Mg, P ions reduced their orbital electronic number。When Li was excessive, the formation energy was the lowest and the structure was the most stable。The band gap value was decreased greatly compared with that of Fe doped alone, meanwhile, the half-metallicity was significantly weakened。Interstitial Li atoms weakened the interaction between orbits, and the overlapping charge distribution of Fe-P bonds and the net magnetic moment of the system were the smallest。When Li was insufficient, the system became metallic ferromagnetism。The orbital electronic number of the ions was the smallest, but the hybrid orbital electronic number was the largest。The distribution of electron clouds between Fe and P atoms was the densest, and the offset degree of the shared electron pairs was the smallest。The overlapping charge distribution of Fe-P bond reached the maximum of 0.78, the bond length reached the minimum, and the net magnetic moment of the system was the biggest.