Prediction of new ground-state crystal structure of Ta2O5
Prediction of new ground-state crystal structure of Ta2O5
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DOI：
10.1103/physrevmaterials.2.034602
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发表时间：
2018
影响因子：
3.4
通讯作者：
Yoshiyuki Kawazoe
中科院分区：
文献类型：
--
作者：
Yong Yang;Yoshiyuki Kawazoe
Tantalum pentoxide (Ta2O5) is a wide-gap semiconductor which has important technological applications..Despite the enormous efforts from both experimental and theoretical studies, the ground-state crystal structure.of Ta2O5 is not yet uniquely determined. Based on first-principles calculations in combination with evolutionary.algorithm, we identify a triclinic phase of Ta2O5, which is energetically much more stable than any phases or.structural models reported previously. Characterization of the static and dynamical properties of the phase reveals.the common features shared with previous metastable phases of Ta2O5. In particular, we show that the d spacing.of ∼3.8 °A found in the x-ray diffraction patterns of many previous experimental works is actually the radius of.the second Ta-Ta coordination shell as defined by radial distribution functions.
