Downshift of d-states and the decomposition of silver halides

作     者：Yanlei Geng Jianfu Li Zhaobin Zhang Yang Lv Mengxin Lu Mengyuan Zhu Yong Liu Jianan Yuan Qingyang Hu Xiaoli Wang Yanlei Geng;Jianfu Li;Zhaobin Zhang;Yang Lv;Mengxin Lu;Mengyuan Zhu;Yong Liu;Jianan Yuan;Qingyang Hu;Xiaoli Wang

作者机构：School of Physics and Electronic InformationYantai UniversityYantai 264005China Center for High Pressure Science and Technology Advanced ResearchBeijing 100193China 

出 版 物：《Matter and Radiation at Extremes》 (极端条件下的物质与辐射（英文）)

年 卷 期：2024年第9卷第6期

页      面：114-120页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11974154,12304278,and T2425016) the Taishan Scholars Special Funding for Construction Projects(Grant No.TSTP20230622) the Natural Science Foundation of Shandong Province(Grant Nos.ZR2022MA004 and ZR2023QA127) the Special Foundation of Yantai for Leading Talents above Provincial Level 

主　　题：silver orbital bonds 

摘      要：The ionicity of ionic solids is typically characterized by the electronegativity of the constituent *** measures the ability of electron transfer between atoms and is commonly considered under ambient *** r,external stresses profoundly change the ionicity,and compressed ionic compounds may behave ***,we focus on silver halides,with constituent ions from one of the most electropositive metals and some of the most electronegative nonme *** first-principles calculations,we find that the strengths of the ionic bonds in these compounds change greatly under pressure owing to downshifting of the Ag *** center of this orbital is lowered to fill the antibonding state below the Fermi level,leading to chemical *** results suggest that under pressure,the orbital energies and correspondingly the electronegativities still tune the ionicity and control the electron transfer,ionicity,and reactivity of both the metal and the nonmetal ***,the effects of orbital energies start to become dominant under pressure,causing substantial changes to the chemistry of ionic compounds and leading to an unusual phenomenon in which elements with substantial electronegativity differences,such as Ag and Br,do not necessarily form ionic compounds,but remain in their elemental forms.