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首页> 外文期刊>Physica, B. Condensed Matter >First-principles prediction of structural and electronic properties of RTAsO (R=La, Gd and T=Co, Ni) compounds by LSDAU calculations
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First-principles prediction of structural and electronic properties of RTAsO (R=La, Gd and T=Co, Ni) compounds by LSDAU calculations

机译：通过LSDAU计算第一原理预测RTAsO（R = La，Gd和T = Co，Ni）化合物的结构和电子性质

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摘要

RTAsO (R=rare-earth and T=transition metals) compounds have been studied using density functional theory with the local spin-density approximation (LSDA). In order to take into account the strong on-site Coulomb interaction U present in RTAsO, we have also performed the LSDAU calculations. We investigated the electronic structure with on-site Coulomb potential for the R-derived 4f and T-derived 3d orbitals to obtain the correct ground state of RTAsO. The structural parameters, band structures and density of states have been given in detail. Overall, the technique developed and tested in this work holds promise in enabling accurate and fully predictive calculations of strongly correlated electron materials. A detailed analysis shows that the LSDAU method provides the better description of our systems. We note that there is no ab-initio study related to these materials.
机译：使用密度泛函理论和局部自旋密度近似（LSDA）研究了RTAsO（R =稀土和T =过渡金属）化合物。为了考虑到RTAsO中强大的现场库仑相互作用U，我们还执行了LSDAU计算。我们研究了R衍生的4f和T衍生的3d轨道具有现场库仑电势的电子结构，以获得正确的RTAsO基态。详细给出了结构参数，能带结构和态密度。总体而言，这项工作中开发和测试的技术有望实现对高度相关的电子材料的精确且完全预测的计算。详细的分析表明，LSDAU方法可以更好地描述我们的系统。我们注意到，没有与这些材料有关的从头算研究。

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