Shim J H, Haule K, Kotliar G
Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA.
Science. 2007 Dec 7;318(5856):1615-7. doi: 10.1126/science.1149064. Epub 2007 Nov 1.
We address the fundamental question of crossover from the localized to the itinerant state of a paradigmatic heavy fermion material: CeIrIn5. The temperature evolution of the one-electron spectra and the optical conductivity are predicted from first-principles calculation. The buildup of coherence in the form of a dispersive many-body feature is followed in detail, and its effects on the conduction electrons of the material are revealed. We find multiple hybridization gaps and link them to the crystal structure of the material. Our theoretical approach explains the multiple peak structures observed in optical experiments and the sensitivity of CeIrIn5 to substitutions of the transition metal element and may provide a microscopic basis for the more phenomenological descriptions currently used to interpret experiments in heavy fermion systems.
我们研究了典型重费米子材料CeIrIn5从局域态到巡游态转变的基本问题。通过第一性原理计算预测了单电子能谱和光导率的温度演化。详细跟踪了以色散多体特征形式出现的相干性的形成，并揭示了其对材料传导电子的影响。我们发现了多个杂化能隙，并将它们与材料的晶体结构联系起来。我们的理论方法解释了光学实验中观察到的多个峰结构以及CeIrIn5对过渡金属元素替代的敏感性，并且可能为目前用于解释重费米子系统实验的更多唯象描述提供微观基础。
