标题： 铽在高压下的第一性原理动态平均场理论研究 显示英文标题

标题： Terbium under High Pressure: First-Principles Dynamical Mean-Field Theory Study

摘要： 元素稀土金属为研究新颖的电子关联效应和复杂磁性提供了一个平台。 然而，这些系统的从头算模拟仍然具有挑战性。 在这里，我们采用完全电荷自洽密度泛函理论和动力学平均场理论（DFT+DMFT）来研究压力下的铽（Tb）金属。 我们表明，由于关联效应，Tb表现出强烈的能带重整化，计算得到的电子态密度与实验结果良好一致。 在较高压力下，关联电子结构仍然存在，但 Hubbard 带隙有所调制，突显了有效库仑相互作用和动能的可调性。 我们的 DFT+DMFT 计算进一步表明，在低压和低温下 Tb 具有铁磁基态，并且在温度升高时会发生从铁磁到顺磁的转变。 这些从头算结果也与实验结果一致。 我们的研究为通过先进的第一性原理模拟探索重镧系元素铺平了道路。 显示英文摘要

摘要： Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate terbium (Tb) metal under pressure. We show that Tb exhibits a strong band renormalization due to correlation effects, with the calculated electron density of states in good agreement with the experiments. At higher pressures, the correlated electronic structures persist but with modulation in the Hubbard gap, highlighting the tunability of effective Coulomb interactions and kinetic energies. Our DFT+DMFT calculations further indicate a ferromagnetic ground state of Tb at low pressure and low temperature, as well as a transition from ferromagnetism to paramagnetism at elevated temperatures. These ab initio results also align with the experiments. Our study paves the way for exploring heavy lanthanides via advanced first-principles simulations.