NiO及相关体系的奇异物性
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摘要
由于d(f)电子的强关联效应,过渡金属氧化物表现出十分丰富有趣的物理化学性质,强电子关联体系的物性研究也因此受到人们的广泛关注。由于d(f)电子的强局域化特征,基于单电子近似的密度泛函理论(DFT)计算不能准确描述强电子关联体系。另一方面,尽管DFT计算能准确地预测常规体系的微观性质和过程,但实际材料的各种性能是由各种微观过程的统计平均及其相互作用来决定。因此为了从原子尺度去预测真实材料的物性,必须运用新的方法,并结合DFT计算和其它理论如热力学来实现对材料的多尺度模拟。
本论文运用GGA+U方法考虑强电子关联效应,并结合海森堡自旋哈密顿量、热力学等方法对典型强电子关联材料NiO及类似氧化物的高压、缺陷、以及表面等性质进行了深入研究。同时为了清楚认识Ni到NiO的演化过程,本文还利用第一性原理热力学对Ni(110)表面氧化进行了多尺度模拟。研究结果极好地解释了系列实验,并阐明了相关机理。论文主要包括以下内容:
1.首先基于GGA和GGA+U方法研究NiO在高压下的结构畸变和电子结构。计算发现GGA和早期的LDA计算都不能准确预测NiO的高压畸变,而运用GGA+U方法考虑强关联效应后,计算结果与实验极好地吻合。同时,我们还计算了FeO、MnO在高压下的结构畸变。结果表明,只有考虑强电子关联效应,才能合理描述3d过渡金属单氧化物的高压畸变。
2.基于海森堡自旋哈密顿量和GGA+U计算,研究了NiO在高压下的磁交换相互作用,并由此得出了尼尔温度,结果表明Bloch法则在NiO中成立。计算极好地解释了实验结果,并分析讨论了NiO的各种物性随压强变化的微观机理。
3.基于GGA+U方法,研究了不同条件下NiO的空位稳定性及其诱发的磁性。结果表明,化学势和费米能都对NiO中的空位稳定性起着非常重要的作用,NiO中的本征p型电导源自于金属空位。另外,计算还发现在NiO中引入不同离化态的镍离子空位,体系会表现出半金属铁磁或半金属反铁磁性。这种奇特的磁行为能通过缺陷的自旋三态构型来理解。
4.结合热力学模型和第一性原理计算,系统研究了极性NiO(111)和MgO(111)表面的稳定性,得到了不同温度和压强下最稳定的表面结构,并与不同的实验进行对比。结果表明重构是极性表面稳定的重要因素,而氧化学势即温度和压强效应在极性表面的稳定性中也发挥着十分重要的作用。
5.为了从原子尺度研究镍表面的氧化过程,我们首先运用第一性原理研究氧在Ni(110)表面的吸附过程,得到了氧吸附在重构以及非重构基底时的最稳定结构,并着重分析吸附前后体系的结构、电子结构以及磁性的变化。另外,还运用第一性原理热力学对Ni(110)表面的氧化过程进行了多尺度模拟,得到了不同条件下O/Ni(110)体系的表面相图。所得结果极好地解释了实验上存在的争议。
6.最后,基于第一性原理研究了新型Ni基超导体LaNiPO的电子结构及费米面特征。同时运用Bader方法对LaNiPO进行了定量的电荷分析,并通过态密度、带投影的电荷密度和费米面的轨道组成简单分析了其超导机理。
Because of the strong correlations between d (f) electrons, transition metal oxides exhibit very rich and intriguing physical and chemical properties. The studies of strongly correlated electronic system have thus attracted a lot of attention over the last decades. Due to localized d (f) electrons in strongly correlated materials, Density Functional Theory (DFT) based on a one-electron method cannot give an accurate description of strongly correlated system. On the other side, although the separate elementary processes of normal system can be addressed in detail based on DFT calculations, the system functionalities are determined by the statistical interplay of many elementary processes. In order to obtain an atomic-scale understanding of the real materials, new multi-scale modeling methodologies have to be developed, in which DFT should be combined with other theories such as thermodynamics.
The present dissertation has investigated various physical and chemical properties of a typically strongly correlated materials NiO including high pressure behavior, defect physics, and surface physics using GGA+U method in combination with Heisenberg spin Hamiltonian and thermodynamic formalism. The strong electronic correlations have also been taken into account in GGA+U method. In order to clarify the underlying mechanism from nickel surface to nickel oxide, we also perform a multi-scale modeling for oxidation of nickel surface based on the DFT and thermodynamics. Present results are in excellent agreement with experiments and the related mechanisms are also discussed.
The main contents of this dissertation are as following:
1. The structural distortion and electronic properties of NiO under high pressure have been investigated using generalized gradient approximation (GGA) and GGA+U method. The present results show that GGA calculation and earlier LDA calculation do not give a proper description of structural distortion under high pressure. When strong correlations are included in GGA+U method, the calculation results are in good agreement with the experimental measurements. Meanwhile, we also investigate the structural distortion of MnO and FeO under high pressure. The results indicate that the strong electronic correlation plays a very important role in structural distortion of transition metal monoxide under high pressure.
2. The magnetic exchange interactions and the related properties of NiO under high pressure has been investigated systematically based on GGA+U method and Heisenberg spin Hamiltonian. The Néel temperature under high pressure of NiO is also evaluated. Present results give theoretical evidence that the Bloch’s law is valid under high pressure. These results are consistent with experiments and the related mechanisms are also discussed.
3. The stability of native vacancy defects in NiO have been investigated using the GGA+U method. The results indicate that both the oxygen chemical potential and Fermi level play a very important role in stability of defect. The native p-type conductivity is found to be originated from the nickel vacancy. In addition, it can be found that introducing different ionization state of Ni vacancy in NiO, a half-metallic anti-ferromagnetic or half-metallic ferromagnetic behavior can be found. This phenomenon can be understood based on the spin-triplet ground state of nickel vacancy.
4. The stability of polar NiO(111) and MgO(111) surface has been investigated using density functional theory in combination with a thermodynamic formalism. The most stable phases under different temperature and pressure conditions have been determined, which are consistent with recent experiments. The results indicate that surface reconstruction will cancel the polarity and oxygen chemical potential which is determined by temperature and oxygen pressure plays a very important role in the stability of polar surface.
5. In order to obtain an atomic-scale understanding for the oxidation of nickel surface, we have studied the adsorption process of oxygen on Ni (110) surface firstly. The most stable adsorption structures at different substrates including the reconstructed and unreconstructed surface have been determined. The surface structure, electronic and magnetic structure, and their change induced by oxygen absorption are focused. Furthermore, we also perform a multi-scale modeling to analyze the oxidation of Ni(110) surface. The surface adsorption diagram of O/Ni (110) system over a wide range of temperature and pressure condition has also been determined. These results could effectively solve the debates in different experiments.
6. Finally, we have investigated electronic structure and Fermi surface character of a novel superconductor LaNiPO based on First-principles calculation. The quantificational binding properties of LaNiPO are obtained based on Bader analysis of the charge density. In addition, we also discuss the superconductivity mechanism through density of sates, band decomposed charge density and orbital components of Fermi surfaces.
本论文运用GGA+U方法考虑强电子关联效应,并结合海森堡自旋哈密顿量、热力学等方法对典型强电子关联材料NiO及类似氧化物的高压、缺陷、以及表面等性质进行了深入研究。同时为了清楚认识Ni到NiO的演化过程,本文还利用第一性原理热力学对Ni(110)表面氧化进行了多尺度模拟。研究结果极好地解释了系列实验,并阐明了相关机理。论文主要包括以下内容:
1.首先基于GGA和GGA+U方法研究NiO在高压下的结构畸变和电子结构。计算发现GGA和早期的LDA计算都不能准确预测NiO的高压畸变,而运用GGA+U方法考虑强关联效应后,计算结果与实验极好地吻合。同时,我们还计算了FeO、MnO在高压下的结构畸变。结果表明,只有考虑强电子关联效应,才能合理描述3d过渡金属单氧化物的高压畸变。
2.基于海森堡自旋哈密顿量和GGA+U计算,研究了NiO在高压下的磁交换相互作用,并由此得出了尼尔温度,结果表明Bloch法则在NiO中成立。计算极好地解释了实验结果,并分析讨论了NiO的各种物性随压强变化的微观机理。
3.基于GGA+U方法,研究了不同条件下NiO的空位稳定性及其诱发的磁性。结果表明,化学势和费米能都对NiO中的空位稳定性起着非常重要的作用,NiO中的本征p型电导源自于金属空位。另外,计算还发现在NiO中引入不同离化态的镍离子空位,体系会表现出半金属铁磁或半金属反铁磁性。这种奇特的磁行为能通过缺陷的自旋三态构型来理解。
4.结合热力学模型和第一性原理计算,系统研究了极性NiO(111)和MgO(111)表面的稳定性,得到了不同温度和压强下最稳定的表面结构,并与不同的实验进行对比。结果表明重构是极性表面稳定的重要因素,而氧化学势即温度和压强效应在极性表面的稳定性中也发挥着十分重要的作用。
5.为了从原子尺度研究镍表面的氧化过程,我们首先运用第一性原理研究氧在Ni(110)表面的吸附过程,得到了氧吸附在重构以及非重构基底时的最稳定结构,并着重分析吸附前后体系的结构、电子结构以及磁性的变化。另外,还运用第一性原理热力学对Ni(110)表面的氧化过程进行了多尺度模拟,得到了不同条件下O/Ni(110)体系的表面相图。所得结果极好地解释了实验上存在的争议。
6.最后,基于第一性原理研究了新型Ni基超导体LaNiPO的电子结构及费米面特征。同时运用Bader方法对LaNiPO进行了定量的电荷分析,并通过态密度、带投影的电荷密度和费米面的轨道组成简单分析了其超导机理。
Because of the strong correlations between d (f) electrons, transition metal oxides exhibit very rich and intriguing physical and chemical properties. The studies of strongly correlated electronic system have thus attracted a lot of attention over the last decades. Due to localized d (f) electrons in strongly correlated materials, Density Functional Theory (DFT) based on a one-electron method cannot give an accurate description of strongly correlated system. On the other side, although the separate elementary processes of normal system can be addressed in detail based on DFT calculations, the system functionalities are determined by the statistical interplay of many elementary processes. In order to obtain an atomic-scale understanding of the real materials, new multi-scale modeling methodologies have to be developed, in which DFT should be combined with other theories such as thermodynamics.
The present dissertation has investigated various physical and chemical properties of a typically strongly correlated materials NiO including high pressure behavior, defect physics, and surface physics using GGA+U method in combination with Heisenberg spin Hamiltonian and thermodynamic formalism. The strong electronic correlations have also been taken into account in GGA+U method. In order to clarify the underlying mechanism from nickel surface to nickel oxide, we also perform a multi-scale modeling for oxidation of nickel surface based on the DFT and thermodynamics. Present results are in excellent agreement with experiments and the related mechanisms are also discussed.
The main contents of this dissertation are as following:
1. The structural distortion and electronic properties of NiO under high pressure have been investigated using generalized gradient approximation (GGA) and GGA+U method. The present results show that GGA calculation and earlier LDA calculation do not give a proper description of structural distortion under high pressure. When strong correlations are included in GGA+U method, the calculation results are in good agreement with the experimental measurements. Meanwhile, we also investigate the structural distortion of MnO and FeO under high pressure. The results indicate that the strong electronic correlation plays a very important role in structural distortion of transition metal monoxide under high pressure.
2. The magnetic exchange interactions and the related properties of NiO under high pressure has been investigated systematically based on GGA+U method and Heisenberg spin Hamiltonian. The Néel temperature under high pressure of NiO is also evaluated. Present results give theoretical evidence that the Bloch’s law is valid under high pressure. These results are consistent with experiments and the related mechanisms are also discussed.
3. The stability of native vacancy defects in NiO have been investigated using the GGA+U method. The results indicate that both the oxygen chemical potential and Fermi level play a very important role in stability of defect. The native p-type conductivity is found to be originated from the nickel vacancy. In addition, it can be found that introducing different ionization state of Ni vacancy in NiO, a half-metallic anti-ferromagnetic or half-metallic ferromagnetic behavior can be found. This phenomenon can be understood based on the spin-triplet ground state of nickel vacancy.
4. The stability of polar NiO(111) and MgO(111) surface has been investigated using density functional theory in combination with a thermodynamic formalism. The most stable phases under different temperature and pressure conditions have been determined, which are consistent with recent experiments. The results indicate that surface reconstruction will cancel the polarity and oxygen chemical potential which is determined by temperature and oxygen pressure plays a very important role in the stability of polar surface.
5. In order to obtain an atomic-scale understanding for the oxidation of nickel surface, we have studied the adsorption process of oxygen on Ni (110) surface firstly. The most stable adsorption structures at different substrates including the reconstructed and unreconstructed surface have been determined. The surface structure, electronic and magnetic structure, and their change induced by oxygen absorption are focused. Furthermore, we also perform a multi-scale modeling to analyze the oxidation of Ni(110) surface. The surface adsorption diagram of O/Ni (110) system over a wide range of temperature and pressure condition has also been determined. These results could effectively solve the debates in different experiments.
6. Finally, we have investigated electronic structure and Fermi surface character of a novel superconductor LaNiPO based on First-principles calculation. The quantificational binding properties of LaNiPO are obtained based on Bader analysis of the charge density. In addition, we also discuss the superconductivity mechanism through density of sates, band decomposed charge density and orbital components of Fermi surfaces.
引文
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