Importance of full Coulomb interactions for understanding the electronic structure of delta-Pu

Article

关键词: MAGNETIC-PROPERTIES;    CORRELATED SYSTEMS;    PLUTONIUM;    VALENCE;    FIELD;    SPECTRA;   

DOI  :  10.1103/PhysRevB.82.085117

来源: SCIE

【 摘 要 】

Understanding the electronic structure of materials containing elements from the end of the periodic table represents a challenge due to a complex interplay of a number of physical phenomena occurring in these systems. In the plutonium metal, a fraction of the valence electrons is at the turning point between joining the conduction cloud, which occupies the whole crystal, and staying bound to a particular atom. This delicate boundary can be probed by photoemission experiments. Here we employ a very accurate computational method-the quantum Monte Carlo simulations-to describe the electronic states in the material achieving previously inaccessible resolution. We show that in order to successfully analyze the experimental photoemission spectra, it is essential to include the complete form of the electron-electron interaction into the Schrodinger equation, otherwise the spectral features near the Fermi level are not correctly reproduced.

【 授权许可】

Free