Electronic structure of La_2CuO_4 in the T and T' crystal structures using dynamical mean field theory

Hena Das; Tanusri Saha-Dasgupta

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Electronic structure of La_2CuO_4 in the T and T' crystal structures using dynamical mean field theory

机译：动力学平均场理论在T和T'晶体结构中La_2CuO_4的电子结构

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Using Nth order muffin-tin-orbital-based downfolding technique in combination with dynamical mean field theory, we investigate the correlated electronic structure of La_2CuO_4 in the so-called "T" and "T" crystal structure which serve as the parent compounds for the hole-doped and electron-doped high T_c compounds. La_2CuO_4, which naturally forms in T structure, has been reported to made to form in V structure by means of special thin-film synthesis technique of replacing La by isovalent RE (RE=Y,Lu,Sm,Gd...) ions [A. Tsukada et al, Solid State Commun. 133, 427 (2005)]. The experimental studies on T' -structured La_2CuO_4 reveal contrasting properties to that in T structure, which we examine by means of electronic structure calculations. Our dynamical mean field calculations show introduction of correlation effect to the one-electron band structure of T'- and T-structured La_2CuO_4, providing metallic solution in one case (V) and insulating solution to another (T).

机译：利用基于N阶松饼-锡-轨道的向下折叠技术，结合动态平均场理论，我们研究了La_2CuO_4在所谓的“ T”和“ T”晶体结构中的相关电子结构，这些晶体结构是该化合物的母体。空穴掺杂和电子掺杂的高T_c化合物。据报道，天然形成为T结构的La_2CuO_4通过特殊的薄膜合成技术以等价RE（RE = Y，Lu，Sm，Gd ...）离子替代La [V]形成了V结构。一个。 Tsukada等人，《固态公报》。 133，427（2005）]。 T'结构的La_2CuO_4的实验研究表明与T结构具有相反的特性，我们将通过电子结构计算来检验这些特性。我们的动态平均场计算表明，在T'和T结构的La_2CuO_4的单电子能带结构中引入了相关效应，在一种情况（V）中提供了金属溶液，而在另一种情况（T）中提供了绝缘溶液。

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《Physical review》 |2009年第13期|928-932|共5页
作者
Hena Das; Tanusri Saha-Dasgupta;
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作者单位

Department of Material Sciences, S. N. Bose National Center for Basic Sciences, JD-III, Salt Lake City, Kolkata 700 098, India;

Department of Material Sciences, S. N. Bose National Center for Basic Sciences, JD-III, Salt Lake City, Kolkata 700 098, India;

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La-based cuprates;

机译：镧基铜;

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Electronic structure of La_2CuO_4 in the T and T' crystal structures using dynamical mean field theory

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