Density functional theory study of Al-doped hematite

Rivera R.; Pinto H.P.; Stashans A.; Piedra L.

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Density functional theory study of Al-doped hematite

机译：掺铝赤铁矿的密度泛函理论研究

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Using first-principles density functional theory calculations within the generalized gradient approximation (GGA) as well as the GGA+U approach, we study Al-doped α-Fe _2O _3 crystals. Structural, electronic, magnetic and optical properties due to impurity incorporation have been investigated and discussed in detail. Atomic displacements and Bader charges on atoms have been computed, showing that Al dopant converts the chemical bonding in its neighbourhood into a more ionic one. This work enhances our knowledge about how a crystalline lattice reacts in the presence of an Al impurity. It was found that Al incorporation produces some local changes in the band structure of the material without the creation of local energy levels within the band gap. The results provide evidence for changes in the magnetic moments in the vicinity of a defect, which means that α-Fe _2O _3 doped with aluminum might not act as an antiferromagnetic substance.

机译：使用广义梯度近似（GGA）以及GGA + U方法中的第一原理密度泛函理论计算，我们研究了Al掺杂的α-Fe_2O _3晶体。由于杂质掺入而导致的结构，电子，磁性和光学性质已得到研究和详细讨论。计算出原子上的原子位移和Bader电荷，表明Al掺杂剂将其附近的化学键转变为离子性更强的键。这项工作增强了我们关于在Al杂质存在下晶格如何反应的知识。已经发现，铝的掺入会在材料的能带结构中产生一些局部变化，而不会在带隙内产生局部能级。结果提供了缺陷附近磁矩变化的证据，这意味着掺杂铝的α-Fe_2O _3可能不会充当反铁磁物质。

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《Physica Scripta: An International Journal for Experimental and Theoretical Physics》 |2012年第1期|共8页
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Rivera R.; Pinto H.P.; Stashans A.; Piedra L.;
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Density functional theory study of Al-doped hematite

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