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Magnetic order and valence fluctuation in a Pu?Ga intermetallic compound studied via a first principles calculation
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-11-08 , DOI: 10.1002/qua.26105 Ru‐song Li 1 , Xing Lu 2 , Du‐qiang Xin 1 , Jin‐tao Wang 1 , Bing‐yun Ao 3
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-11-08 , DOI: 10.1002/qua.26105 Ru‐song Li 1 , Xing Lu 2 , Du‐qiang Xin 1 , Jin‐tao Wang 1 , Bing‐yun Ao 3
Affiliation
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In order to reveal electronic properties of a plutonium‐gallium intermetallic compound (Pu3Ga), and its potential implication for microscopic mechanisms for effects of Ga doping on the electronic and structural properties, as well as the phase stability of delta‐phase PuGa alloy, a first principles calculation on the magnetic properties of this system is implemented by using density functional theory (DFT) plus on‐site Coulomb repulsion U with nonmagnetic, ferromagnetic, and antiferromagnetic (AFM) orders, while the intermediate correlation effect, which is beyond the scope of pure itinerant and localized electronic model, is investigated by using a many‐body technique combining DFT and dynamical mean‐field theory considering the dynamical correlation effect due to the incompletely filled Pu 5f orbitals and the relativistic effect by inclusion of spin‐orbit coupling (SOC). Our findings show that Pu3Ga is a bad metal with AFM order, which is in good agreement with the experimental magnetic measurement. SOC further splitting Pu 5f states into j = 5/2 and j = 7/2 manifolds, the former exhibits metallic character, while the latter insulating feature. Occupation analysis establishes that an average occupancy of Pu 5f electrons in Pu3Ga is nf = 4.9598, this result together with the spectrum function indicates that 5f electrons in this system might be a localized state with strong valence fluctuation. Additionally, optimization of lattice parameter, density of state, and momentum‐resolved electronic spectrum function are also presented.
中文翻译：
Pu中的磁阶和价态涨落。通过第一性原理计算研究Ga金属间化合物
为了揭示一个钚-镓金属间化合物（浦电子性质3 Ga）和其用于在电子和结构性质镓掺杂的效果微观机制潜在含义，以及Δ-相浦的相位稳定性镓合金，通过密度泛函理论（DFT）加上现场库仑斥力U来实现对该系统磁性能的第一性原理计算结合非磁性，铁磁性和反铁磁性（AFM）阶数，同时通过使用DFT和动态平均场理论相结合的多体技术研究了超出纯流动和局部电子模型范围的中间相关效应。由于不完全填充Pu 5 f轨道而产生的动力学相关效应，以及由于包含自旋轨道耦合（SOC）而产生的相对论效应。我们的发现表明，Pu 3 Ga是一种具有AFM有序的不良金属，与实验磁测量结果非常吻合。SOC将Pu 5 f的状态进一步分为j = 5/2和j =7/2型歧管，前者具有金属特性，而后者具有绝缘特性。占领分析表明，Pu 3 Ga中Pu 5 f电子的平均占有率为n f = 4.9598，该结果与光谱函数一起表明，该系统中5 f电子可能是具有强价态波动的局域态。此外，还介绍了晶格参数，状态密度和动量分辨电子谱函数的优化。
更新日期：2020-01-07
中文翻译：
Pu中的磁阶和价态涨落。通过第一性原理计算研究Ga金属间化合物
为了揭示一个钚-镓金属间化合物（浦电子性质3 Ga）和其用于在电子和结构性质镓掺杂的效果微观机制潜在含义，以及Δ-相浦的相位稳定性镓合金，通过密度泛函理论（DFT）加上现场库仑斥力U来实现对该系统磁性能的第一性原理计算结合非磁性，铁磁性和反铁磁性（AFM）阶数，同时通过使用DFT和动态平均场理论相结合的多体技术研究了超出纯流动和局部电子模型范围的中间相关效应。由于不完全填充Pu 5 f轨道而产生的动力学相关效应，以及由于包含自旋轨道耦合（SOC）而产生的相对论效应。我们的发现表明，Pu 3 Ga是一种具有AFM有序的不良金属，与实验磁测量结果非常吻合。SOC将Pu 5 f的状态进一步分为j = 5/2和j =7/2型歧管，前者具有金属特性，而后者具有绝缘特性。占领分析表明，Pu 3 Ga中Pu 5 f电子的平均占有率为n f = 4.9598，该结果与光谱函数一起表明，该系统中5 f电子可能是具有强价态波动的局域态。此外，还介绍了晶格参数，状态密度和动量分辨电子谱函数的优化。
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