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首页> 外文期刊>Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties >First-principles Hartree-Fock description of the electronic structure of monoclinic C2/m LixMnO2 (1 >= x >= 0)
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First-principles Hartree-Fock description of the electronic structure of monoclinic C2/m LixMnO2 (1 >= x >= 0)

机译：单斜C2 / m LixMnO2（1> = x> = 0）的电子结构的第一性原理Hartree-Fock描述

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First-principles periodic spin-unrestricted Hartree-Fock calculations of C2/m and Pnmn LiMnO2 are reported which indicate that the ground-state valence configuration is essentially d(5) with a local moment close to 4 mu(B) in an antiferromagnetic (AF(3)) spin arrangement. Calculations for unrelaxed 25% periodic Li-Mn antisite disordered C2/m and Pnmn structures are entirely consistent with a value of about 10% disorder reported for the C2/m phase. Far the system LixMnO2 in the region 1 less than or equal to x less than or equal to 1/2, where the C2/m structure is apparently retained and the discharge voltage associated with Li removal is constant, Mulliken analyses and spin-density distributions indicate that the valence configuration of Mn is essentially unaltered with the formation of localized holes on the O sites with strong spin polaron character as in MnO. Both the Fermi and the Li removal energies are calculated to change by only a few per cent. In this region, new empty O(p) states are created below the conduction-band edge of LiMnO2, from which a bandgap of similar to 1.9 eV can be deduced, as in the case of NiO and MnO. No significant changes are found in the empty Mn(d) states. It is suggested that the changes in the densities of unoccupied states, which are an accurate indicator of the nature of the valence electron configurations,. should be directly verifiable by O K-edge spectroscopy and indirectly from the absence of any significant changes in the Mn K-and L-edge spectra. [References: 33]
机译：报道了关于C2 / m和Pnmn LiMnO2的第一性原理自旋无限制Hartree-Fock计算，这表明在反铁磁中，基态价构型基本为d（5），局部矩接近4μ（B）。 AF（3））旋转排列。未松弛的25％周期性Li-Mn反位无序C2 / m和Pnmn结构的计算与C2 / m相报道的约10％无序值完全一致。 Mulliken分析和自旋密度分布这表明，Mn的价态构型基本不变，而在MnO中具有强自旋极化子特性的O位上形成了局部空穴。费米和锂的去除能量经计算仅变化了百分之几。在该区域中，在LiMnO2的导带边缘下方会产生新的空O（p）状态，从中可以推导出类似于1.9 eV的带隙，就像NiO和MnO的情况一样。在空的Mn（d）状态下未发现明显变化。建议未占据状态的密度变化，这是价电子构型性质的准确指示。应该可以通过O K边缘光谱直接验证，也可以通过Mn K和L边缘光谱没有明显变化而间接验证。 [参考：33]

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