First principles investigation on the structure and vibrational properties of high pressure phase of olivine

高压实验表明，橄榄石的高压相在其晶体结构中保留了大量的氢，是地幔过渡带（深度为410 ~ 660 km）的主要矿物成分。因此，存在大量的水通过地幔对流在地幔过渡带的这些阶段被输送和储存的可能性。为了研究和阐明橄榄石高压相中氢的结构和键合状态，我们利用高性能计算机进行了第一性原理电子结构计算，并计算了这些相的振动性质。

From high pressure experiments, it has been reported that high pressure phases of olivine, which are main mineral component of mantle transition zone (from 410 to 660 km depth), can retain plenty of hydrogen in their crystal structures. Therefore, there is a possibility that significant amount of water is transported and stored in these phases in the mantle transition zone by mantle convection. In order to investigate and clarify the structure and bonding state of hydrogen in the high pressure phases of olivine, we conducted first principles electronic structure calculation and calculated vibrational properties of these phases using high performance computers.