铝酸钙的电子能带结构和载流子有效质量
Electronic band structure and carrier effective mass in calcium aluminates
摘要：
对CaO-Al_2 O_3族的五种化合物3CaO·Al_2 O_3、12 CaO·7Al_2 O_3、CaO·Al_2 O_3、CaO·2Al_2 O_3和CaO·6Al_2 O_3以及CaO和α-、θ-和κ-Al_2 O_3进行了第一性原理电子能带结构研究。我们发现，复合氧化物中的导带是由氧反键的p-状态，虽然在Al 2 O3的带隙几乎是在CaO中的两倍大，这两个阳离子的s-状态。这种混合性质的导带导致各向同性的电子有效质量几乎相同的所有化合物的调查。这种有效质量对组成和结构变化的不敏感性表明，在适当的简并掺杂时，材料的非晶相和结晶相都将具有移动的额外电子。
英文摘要：
First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find that the conduction band in the complex oxides is formed from the oxygen antibonding p-states and, although the band gap in Al2O3 is almost twice larger than in CaO, the s-states of both cations. Such a hybrid nature of the conduction band leads to isotropic electron effective masses which are nearly the same for all compounds investigated. This insensitivity of the effective mass to variations in the composition and structure suggests that upon a proper degenerate doping, both amorphous and crystalline phases of the materials will possess mobile extra electrons.
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