Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite
Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite
复制标题
DOI：
10.1021/jp053540x
复制
发表时间：
2005-11-24
影响因子：
3.3
通讯作者：
Catlow, CRA
中科院分区：
文献类型：
--
作者：
Blanchard, M;Alfredsson, M;Catlow, CRA
采用平面波密度泛函方法研究了FeS2黄铁矿在150 GPa压力下的几何结构和伽玛点声子随压力的变化关系。采用线性响应法计算了振动特性。拉曼激活模式与高达50 GPa的实验数据非常一致，（1）我们预测了IR激活模式随压力的演变，迄今为止还没有报道高压光谱数据。在这里调查的宽的压力范围内，所有的振动频率依赖于非线性的压力，其压力依赖性是量化的，通过确定全套模式Gruneisen参数和它们的压力导数。
Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and Gamma-point phonons of FeS2 pyrite up to 150 GPa. The linear response method is employed to calculate the vibrational properties. Raman-active modes are in excellent agreement with the experimental data available up to 50 GPa,(1) and we predict the evolution with pressure of the IR-active modes for which no high-pressure spectroscopic data have been reported so far. Over the wide pressure range investigated here, all vibrational frequencies depend nonlinearly on pressure; their pressure dependence is quantified by determining the full set of mode Gruneisen parameters and their pressure derivatives.