Electronic structure analysis of the quasi-one-dimensional oxide Sr_6Co_5O_(15) within the LDA+U method

机译：LDA + U方法内的准一维氧化物SR_6CO_5O_（15）的电子结构分析

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The quasi-one-dimensional cobalt oxide Sr_6Co_5O_(15) is studied using first-principles electronic-structure calculations and Boltzmann transport theory. We have been able to describe the electronic structure, characterized by the structural one-dimensionality and a particular type of charge ordering, with unexpected electronic structure of the different Co atoms. The origin of the large unquenched misaligned orbital angular momenta comes out naturally from a correct description of the different crystal-field environments. The evolution with the on-site Coulomb repulsion (U) of the electronic structure and the transport properties is discussed, with a best agreement with experiment found for the smallest value of U that allows to converge the correct in-chain ferrimagnetic ground state.

机译：使用第一原理电子结构计算和Boltzmann运输理论研究了准一维钴氧化物SR_6CO_5O_（15）。我们能够描述电子结构，其特征在于结构一维和特定类型的电荷排序，具有不同的CO原子的意外电子结构。从不同的晶体场环境的正确描述自然地出现了大型未对准的轨道角度的起源。讨论了具有电子结构的现场库仑排斥（U）的进化，并具有最佳的与允许收敛于链条的亚铁磁性接地状态的最小值的实验。

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《Annual Conference on Magnetism Magnetic Materials》|2011年||共3页
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A. S. Botana; P. M. Botta; C. de la Calle;
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1. Electronic structure analysis of the quasi-one-dimensional oxide Sr_6Co_50_(15) within the LDA+U method [J] . A. S. Botana, P. M. Botta, C. de la Calle, Journal of Applied Physics . 2011,第7Pta3期

机译：LDA + U方法内准一维氧化物Sr_6Co_50_（15）的电子结构分析
2. Spin-flip transition and non-one-dimensional magnetic coupling in quasi-one-dimensional oxygen deficient Sr_6CO_5O_(15-δ) [J] . H. N. Li, Z. Y. Sun, Z. C. Xia, Physica status solidi, B. Basic research . 2012,第5期

机译：准一维缺氧Sr_6CO_5O_（15-δ）中的自旋翻转跃迁和非一维磁耦合
3. Non-one-dimensional behavior in charge-ordered structurally quasi-one-dimensional Sr_6Co_5O_(15) [J] . A. S. Botana, P. M. Botta, C. de laCalle, Physical review . 2011,第18期

机译：电荷有序结构准一维Sr_6Co_5O_（15）中的非一维行为
4. Electronic structure analysis of the quasi-one-dimensional oxide Sr_6Co_5O_(15) within the LDA+U method [C] . A. S. Botana, P. M. Botta, C. de la Calle Annual Conference on Magnetism Magnetic Materials . 2011

机译：LDA + U方法内的准一维氧化物SR_6CO_5O_（15）的电子结构分析
5. AN ANALYSIS OF A PASSIVE METHOD OF OBTAINING LOW LEVEL ATMOSPHERIC TEMPERATURE PROFILES USING GROUND BASED MEASUREMENTS OF RADIATION WITHIN THE 15-MU CARBON-DIOXIDE BAND [D] . UTHE, EDWARD EARL. 1969

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6. Electronic structure of quasi-one-dimensional superconductor K2Cr3As3 from first-principles calculations [O] . Hao Jiang, Guanghan Cao, Chao Cao -1

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7. Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method [O] . Botana, A. S., Botta, Pablo Martín, De la Calle, C., 2016

机译：LDA + U方法中准一维氧化物Sr6Co5O15的电子结构分析

Electronic structure analysis of the quasi-one-dimensional oxide Sr_6Co_5O_(15) within the LDA+U method

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