First principles prediction of new high-pressure phase of InOOH
First principles prediction of new high-pressure phase of InOOH
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DOI：
10.2465/jmps.071022e
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发表时间：
2008-04
影响因子：
0.7
通讯作者：
J. Tsuchiya;T. Tsuchiya;A. Sano;E. Ohtani
中科院分区：
文献类型：
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作者：
J. Tsuchiya;T. Tsuchiya;A. Sano;E. Ohtani
我们已经预测了一个新的高压相的InOOH的第一性原理密度泛函计算，它稳定在15GPa下静态0 K条件。在15 GPa下获得的结构具有黄铁矿型InO2骨架，具有间隙不对称氢键，其归属于空间群P213（No.198）。在15 GPa下优化的晶胞参数和内部原子坐标为a = 5.265 A，Inx = 0.005，O1x = 0.367，O2x = 0.633，Hx = 0.487。相对压差也表明，在静态条件下，至少在50 GPa下，该相不太可能脱水为In2O3 + H2O。据我们所知，这是第一个报告的高压等化学相转变的羟基化合物的黄铁矿型结构。InOOH的新相已经在实验中被确定，在另一篇论文中有详细报道。我们还发现，在新的黄铁矿型相的低压型不对称氢键转变为对称氢键超过30 GPa。目前的结果表明，类似的相位关系，预计在其他IIIB族羟基氧化物，如AlOOH和GaOOH。
We have predicted a new high-pressure phase of InOOH by first principles density functional calculations, which stabilizes at ∼ 15 GPa under the static 0 K condition. The structure obtained at 15 GPa has a pyrite-type InO2 framework with the interstitial asymmetric hydrogen bonds, which is assigned to the space group P213 (No. 198). The cell parameters and internal atomic coordinates optimized at 15 GPa are a = 5.265 A, Inx = 0.005, O1x = 0.367, O2x = 0.633, and Hx = 0.487. Relative enthalpies also indicate that the dehydration of this phase into In2O3 + H2O is unlikely to occur at least up to 50 GPa under the static condition. To our knowledge, this is the first report on the high-pressure isochemical phase transition of oxyhydroxide compounds to the pyrite-type structure. The new phase of InOOH has been identified in an experiment, as reported in detail in a separate paper. We have also found that the low-pressure-type asymmetric hydrogen bond in the new pyrite-type phase changes to the symmetric hydrogen bond over 30 GPa. The present results suggest that a similar phase relation is expected in other group IIIB oxyhydroxides such as AlOOH and GaOOH.