三类掺杂的类钙钛矿型氧化物功能材料电子结构和磁性质的计算研究
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摘要
类钙钛矿型氧化物(Perovskite Oxide),由于其几何结构和化学组成的多样性,使其具有丰富而奇特的物性,如庞磁电阻、催化作用、铁电性、高介电常数、氧离子传导性、高温超导电性等。这使此类氧化物在磁存储、磁传感、光催化、固体氧化物燃料电池等相关领域具有巨大的应用前景。因此,无论在实验还是理论上,类钙钛矿型氧化物都已成为人们竞相研究的热点。
自旋电子学(spintronics)是当前的热门研究领域,而半金属材料(half-metal)在此领域中具有举足轻重的地位。类钙钛矿型氧化物则是寻找半金属材料的主要源头,而这也是本文的主要工作所在。
第一章简要介绍了类钙钛矿型氧化物庞磁电阻材料和自旋电子学的研究进展。
第二章简要介绍了密度泛函理论的基本框架以及近年来的发展,从基本理论的思想来源到寻找更适当的交换和关联势,以及近年来的自相互作用修正和多种更新更复杂的密度泛函。最后简要介绍了一些常用的基于密度泛函理论的计算模拟软件包。
第三章介绍了B位掺杂的类钙钛矿型氧化物SrFe1-xCoxO3物性的计算研究工作。计算结果表明：当掺杂浓度为x=0.1时,SrFe0.9Co0.1O3的基态显示为A类反铁磁序,而当掺杂浓度为x≥0.2时,该化合物的基态则显示为铁磁序。此外,对于所考虑的各种掺杂浓度,化合物的Co离子都呈现均匀分布。关于电子结构性质,当0.2≤x≤0.7时,SrFe1-xCoxO3具有半金属特性,其他掺杂浓度的化合物则表现为金属特性。对于半金属SrFe1-xCoxO3,其能隙则随着掺杂浓度x的增加而减小,而半金属-铁磁相之间的隧穿效应导致其具有庞磁电阻效应。此外,在我们所考虑的全部化合物中,Co离子的电子组态为中间自旋态；而当x≤0.5时,Fe离子的电子组态表现为中间自旋态,当x≥0.6时,则表现为高自旋态。
第四章在第三章的基础上,即SrFe0.5Co0.5O3具有半金属特性,介绍了一种新型的半金属材料—非化学计量配比的双钙钛矿氧化物Sr2FeCoO6-δ的理论设计工作。计算结果表明,基态Sr2FeCoO5表现为反铁磁半金属特性,且具有Imma空间群结构。磁矩计算结果表明,Fe离子和Co离子都分为两类,Fe(1)位Fe离子的磁矩为2.97μB,Fe(2)位Fe离子的磁矩则为3.72μB；而Co(1)位和Co(2)位Co离子的磁矩分别为2.96μB和3.20μB。这说明Sr2FeCoO5体现出磁矩有序排列。Fe(1)位和Fe(2)位Fe离子的磁矩平行排列,Co(1)位和Co(2)位Co离子的磁矩亦平行排列,但Co离子的磁矩与Fe离子的磁矩成反平行排列。此外,O位上大约存在0.05μB的磁矩,且平行于Co离子的磁矩方向。而Sr2FeCoO5的净磁矩则表现为零。除Sr2FeCoO5表现为半金属特性外,Sr2FeCoO4和Sr2FeCoO6两者都表现出半金属特性,Sr2FeCoO4表现为亚铁磁性半金属,Sr2FeCoO6则体现为铁磁性半金属。从O位过度空缺的Sr2FeCoO4到无O位空缺的Sr2FeCoO6都表现为半金属特性,意味着δ在很大范围内Sr2FeCoO6-δ都体现出半金属特性。这一发现也许可以为寻找具有稳定半金属特性的新型自旋电子学材料提供一种可行的路径。
第五章介绍了A位掺杂钙钛矿型氧化物LaCu3Fe4O12具有奇特物性的原因。计算研究表明,在高温时,Fe—O—Fe之间的库仑吸引作用要强于在低温时的库仑吸引作用,这是导致LaCu3Fe4O12出现负热膨胀效应的原因所在。通常Cu3+氧化物结构不稳定,然而LaCu3Fe4O12中的Cu离子在低温下具有+3价态,但其结构却能保持稳定。我们认为其原因在于La—O—Cu的轨道之间存在着强烈的杂化作用,抑制了LaCu3Fe4O12结构对称性随温度的变化,导致拥有Cu3+离子的LaCu3Fe4O12能够稳定存在。空间群结构的不变性以及B位Fe离子之间的对称性等价性,导致随着温度的变化,B位Fe离子与A位Cu离子之间发生电荷转移,而等价的Fe离子之间没有电荷转移。基于这个结果,我们预测,在A'A3B4O12型钙钛矿氧化物中,在A—O—A’之间是否存在杂化相互作用将主导A'A3B4O12化合物的物性,我们亦可以根据这个特点来设计符合各种技术要求的功能材料。
Due to the diversity in geometry and composition, perovskite oxides possess plenty of special physical properties, such as colossal magnetoresistance, catalytic activity, ferroelectricity, large dielectric constant, oxygen conductivity, and high-temperature superconductivity. These properties make perovskite oxides promising for extensive potential applications as magnetic memory, magnetic sensor, photocatalyst, and solid oxide fuel cells, etc., and become the focus of a large number of experimental and theoretical studies.
Spintronics is currently a hot research field in which half-metal materials play a key role, and perovskite oxides are the potential compounds with half-metalicity. Hence, computationial search for half-metallic provskite oxides is the main motivation of this work.
In chapter1, an overview is presented on the research progress of provskite oxides as colossal magnetoresistance materials. In the mean time, a brief review is provided on spintronics.
In chapter2, density functional theory (DFT) is introduced and a review is given on its development in recent years, including the basic framework of DFT, good approximation of exchange-correlation function, and self-interaction correction etc.. At the end of this chapter, we briefly introduce some simulation packages based on DFT.
In chapter3, the special properties of SrFe1-xCoxO3are studied by using DFT. The results show that the ground states have A-type antiferromagnetic order for x=0.1and ferromagnetic order for x≥0.2with Co ions distributed averagely. SrFe1-xCoxO3exhibits half-metallic nature for0.2≤x≤0.7and full-metallic nature for other values of x, and the half-metallic gap decreases with increasing x. The tunneling between the half-metallic ferromagnetic phases leads to the large magnetoresistance. In addition, the Co cations are in the intermediate-spin state, while the Fe cations are in the intermediate-spin state for x≤0.5and the high-spin state for x≥0.6.
Based on the results of the chapter3that SrFeo.5Co0.5O3is half-metal and considering the oxygen vacancy in the system, new half-metallic materials, non-stoichiometry peroskite oxide Sr2FeCoO6-δ (5=0,1, and2), are designed in chapter4. The results reveal that the ground-state Sr2FeCoO5has antiferromagnetic half-metallic nature with Imma space group. The magnetic calculation illuminates that Sr2FeCoO5exhibits magnetic moment ordering with the magnetic moments of2.91and3.72μB on Fe(1) and Fe(2) sites,2.96and3.20μBb on Co(1) and Co(2) sites antiparallel to those of Fe ions, respectively. The magnetic moments of about0.05μB per atom parallel to those of Co ions are induced on O sites. The net magnetic moment per unit is zero. Additionally, Sr2FeCoO4behaves as ferrimagnetic half-metal, and Sr2FeCoO6exhibits ferromagnetic half-metal, respectively. This hints that Sr2FeCoO6-δ possesses half-metallic nature in a large range of δ. It is expected that the present findings may be a way to develop a new kind of half-metallic material.
In chapter5, the origin of the intriguing physical properties of an A-site-ordered LaCu3Fe4O12perovskite is investigated in detail. The calculational results show that Coloumb absorption force between Fe-O-Fe at high temperature is stronger than that at low temperature, which is the origin of the large negative thermal expansion in the compound. The origin of the stability of the Cu3+oxide, LaCu3Fe4O12, is the strong hybridization interaction between La-O-Cu, which also suppressed the structural change with the temperature changing. The equivalence symmetry of each Fe ion at the same temperature results into the charge transfer between Fe and Cu, instead of between Fe and Fe. We think the special properties of LaCu3Fe4O12are driven by the strong hybridization interaction between La—O—Cu. Therefore, whether there is the hybridization interaction between A-O-A'would essentially dominate the properties of A'A3B4O12, and the different characterful material satisfying the different technologically applications could be experimentally designed by changing the A-site component.
自旋电子学(spintronics)是当前的热门研究领域,而半金属材料(half-metal)在此领域中具有举足轻重的地位。类钙钛矿型氧化物则是寻找半金属材料的主要源头,而这也是本文的主要工作所在。
第一章简要介绍了类钙钛矿型氧化物庞磁电阻材料和自旋电子学的研究进展。
第二章简要介绍了密度泛函理论的基本框架以及近年来的发展,从基本理论的思想来源到寻找更适当的交换和关联势,以及近年来的自相互作用修正和多种更新更复杂的密度泛函。最后简要介绍了一些常用的基于密度泛函理论的计算模拟软件包。
第三章介绍了B位掺杂的类钙钛矿型氧化物SrFe1-xCoxO3物性的计算研究工作。计算结果表明：当掺杂浓度为x=0.1时,SrFe0.9Co0.1O3的基态显示为A类反铁磁序,而当掺杂浓度为x≥0.2时,该化合物的基态则显示为铁磁序。此外,对于所考虑的各种掺杂浓度,化合物的Co离子都呈现均匀分布。关于电子结构性质,当0.2≤x≤0.7时,SrFe1-xCoxO3具有半金属特性,其他掺杂浓度的化合物则表现为金属特性。对于半金属SrFe1-xCoxO3,其能隙则随着掺杂浓度x的增加而减小,而半金属-铁磁相之间的隧穿效应导致其具有庞磁电阻效应。此外,在我们所考虑的全部化合物中,Co离子的电子组态为中间自旋态；而当x≤0.5时,Fe离子的电子组态表现为中间自旋态,当x≥0.6时,则表现为高自旋态。
第四章在第三章的基础上,即SrFe0.5Co0.5O3具有半金属特性,介绍了一种新型的半金属材料—非化学计量配比的双钙钛矿氧化物Sr2FeCoO6-δ的理论设计工作。计算结果表明,基态Sr2FeCoO5表现为反铁磁半金属特性,且具有Imma空间群结构。磁矩计算结果表明,Fe离子和Co离子都分为两类,Fe(1)位Fe离子的磁矩为2.97μB,Fe(2)位Fe离子的磁矩则为3.72μB；而Co(1)位和Co(2)位Co离子的磁矩分别为2.96μB和3.20μB。这说明Sr2FeCoO5体现出磁矩有序排列。Fe(1)位和Fe(2)位Fe离子的磁矩平行排列,Co(1)位和Co(2)位Co离子的磁矩亦平行排列,但Co离子的磁矩与Fe离子的磁矩成反平行排列。此外,O位上大约存在0.05μB的磁矩,且平行于Co离子的磁矩方向。而Sr2FeCoO5的净磁矩则表现为零。除Sr2FeCoO5表现为半金属特性外,Sr2FeCoO4和Sr2FeCoO6两者都表现出半金属特性,Sr2FeCoO4表现为亚铁磁性半金属,Sr2FeCoO6则体现为铁磁性半金属。从O位过度空缺的Sr2FeCoO4到无O位空缺的Sr2FeCoO6都表现为半金属特性,意味着δ在很大范围内Sr2FeCoO6-δ都体现出半金属特性。这一发现也许可以为寻找具有稳定半金属特性的新型自旋电子学材料提供一种可行的路径。
第五章介绍了A位掺杂钙钛矿型氧化物LaCu3Fe4O12具有奇特物性的原因。计算研究表明,在高温时,Fe—O—Fe之间的库仑吸引作用要强于在低温时的库仑吸引作用,这是导致LaCu3Fe4O12出现负热膨胀效应的原因所在。通常Cu3+氧化物结构不稳定,然而LaCu3Fe4O12中的Cu离子在低温下具有+3价态,但其结构却能保持稳定。我们认为其原因在于La—O—Cu的轨道之间存在着强烈的杂化作用,抑制了LaCu3Fe4O12结构对称性随温度的变化,导致拥有Cu3+离子的LaCu3Fe4O12能够稳定存在。空间群结构的不变性以及B位Fe离子之间的对称性等价性,导致随着温度的变化,B位Fe离子与A位Cu离子之间发生电荷转移,而等价的Fe离子之间没有电荷转移。基于这个结果,我们预测,在A'A3B4O12型钙钛矿氧化物中,在A—O—A’之间是否存在杂化相互作用将主导A'A3B4O12化合物的物性,我们亦可以根据这个特点来设计符合各种技术要求的功能材料。
Due to the diversity in geometry and composition, perovskite oxides possess plenty of special physical properties, such as colossal magnetoresistance, catalytic activity, ferroelectricity, large dielectric constant, oxygen conductivity, and high-temperature superconductivity. These properties make perovskite oxides promising for extensive potential applications as magnetic memory, magnetic sensor, photocatalyst, and solid oxide fuel cells, etc., and become the focus of a large number of experimental and theoretical studies.
Spintronics is currently a hot research field in which half-metal materials play a key role, and perovskite oxides are the potential compounds with half-metalicity. Hence, computationial search for half-metallic provskite oxides is the main motivation of this work.
In chapter1, an overview is presented on the research progress of provskite oxides as colossal magnetoresistance materials. In the mean time, a brief review is provided on spintronics.
In chapter2, density functional theory (DFT) is introduced and a review is given on its development in recent years, including the basic framework of DFT, good approximation of exchange-correlation function, and self-interaction correction etc.. At the end of this chapter, we briefly introduce some simulation packages based on DFT.
In chapter3, the special properties of SrFe1-xCoxO3are studied by using DFT. The results show that the ground states have A-type antiferromagnetic order for x=0.1and ferromagnetic order for x≥0.2with Co ions distributed averagely. SrFe1-xCoxO3exhibits half-metallic nature for0.2≤x≤0.7and full-metallic nature for other values of x, and the half-metallic gap decreases with increasing x. The tunneling between the half-metallic ferromagnetic phases leads to the large magnetoresistance. In addition, the Co cations are in the intermediate-spin state, while the Fe cations are in the intermediate-spin state for x≤0.5and the high-spin state for x≥0.6.
Based on the results of the chapter3that SrFeo.5Co0.5O3is half-metal and considering the oxygen vacancy in the system, new half-metallic materials, non-stoichiometry peroskite oxide Sr2FeCoO6-δ (5=0,1, and2), are designed in chapter4. The results reveal that the ground-state Sr2FeCoO5has antiferromagnetic half-metallic nature with Imma space group. The magnetic calculation illuminates that Sr2FeCoO5exhibits magnetic moment ordering with the magnetic moments of2.91and3.72μB on Fe(1) and Fe(2) sites,2.96and3.20μBb on Co(1) and Co(2) sites antiparallel to those of Fe ions, respectively. The magnetic moments of about0.05μB per atom parallel to those of Co ions are induced on O sites. The net magnetic moment per unit is zero. Additionally, Sr2FeCoO4behaves as ferrimagnetic half-metal, and Sr2FeCoO6exhibits ferromagnetic half-metal, respectively. This hints that Sr2FeCoO6-δ possesses half-metallic nature in a large range of δ. It is expected that the present findings may be a way to develop a new kind of half-metallic material.
In chapter5, the origin of the intriguing physical properties of an A-site-ordered LaCu3Fe4O12perovskite is investigated in detail. The calculational results show that Coloumb absorption force between Fe-O-Fe at high temperature is stronger than that at low temperature, which is the origin of the large negative thermal expansion in the compound. The origin of the stability of the Cu3+oxide, LaCu3Fe4O12, is the strong hybridization interaction between La-O-Cu, which also suppressed the structural change with the temperature changing. The equivalence symmetry of each Fe ion at the same temperature results into the charge transfer between Fe and Cu, instead of between Fe and Fe. We think the special properties of LaCu3Fe4O12are driven by the strong hybridization interaction between La—O—Cu. Therefore, whether there is the hybridization interaction between A-O-A'would essentially dominate the properties of A'A3B4O12, and the different characterful material satisfying the different technologically applications could be experimentally designed by changing the A-site component.
引文
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