论文标题
AGF2的抗铁磁和混合磁性磁管相的计算研究：晶体，电子和声子结构以及P-T相图
Computational study of antiferromagnetic and mixed-valent diamagnetic phase of AgF2: crystal, electronic and phonon structure and p-T phase diagram
论文作者
论文摘要
首次对AGF2的鲜明的混合Valent Diamagiiif4 beta形式的晶体和电子结构，晶格动力学和热力学稳定性进行了首次检查，并与众所周知的抗fiferromagnetic Agiif2 Alpha形式进行了比较。介绍了计算的状态方程，批量模量，状态的电子密度，电子和声子条带结构，包括分析光学活动模式和alpha/beta系统的P t相图。这项研究表明，在所有温度及其存在的压力下，α在热力学上比beta偏爱，但同时在更广泛的压力范围内动态稳定。在高温含氧化剂超导体中存在CUIII物种的参考化合物，在包括NACUO2（NACUO2）（包括NACUO2）（包括NACUO2）（包括NACUO2）的更广泛背景下讨论了β期。
Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the first time and compared with well known antiferromagnetic AgIIF2 alpha form within the framework of Density Functional Theory based methods, phonon direct method and quasiharmonic approximation. Computed equations of state, bulk moduli, electronic densities of states, electronic and phonon band structures including analysis of optically active modes and p T phase diagram of the alpha/beta system are presented. This study demonstrates that alpha is thermodynamically preferred over beta at all temperatures and pressures of its existance but simultaneously beta is dynamically stable in much broader pressure range. The beta phase is discussed in broader context of isostructural ternary metal fluorides and isolectronic oxides including NaCuO2, the reference compound for existence of CuIII species in high temperature oxocuprate superconductors.
