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锰(钽,铌)氧化物中压力诱导的相变:实验研究与第一性原理计算

Pressure-Induced Phase Transition in Mn(Ta,Nb)O: An Experimental Investigation and First-Principle Study.

作者信息

Liu Yungui, Huang Shengxuan, Li Xiang, Song Haipeng, Xu Jingui, Zhang Dongzhou, Wu Xiang

出版信息

Inorg Chem. 2020 Dec 21;59(24):18122-18130. doi: 10.1021/acs.inorgchem.0c02571. Epub 2020 Nov 26.

Abstract

The high-pressure and high-temperature behaviors of manganotantalite Mn(Ta,Nb)O have been investigated by single-crystal X-ray diffraction and Raman spectroscopy combined with diamond anvil cell technique, as well as first-principle calculations. A pressure-induced reversible phase transition of manganotantalite occurs at 9.5 GPa and room temperature, accompanied by a large volume collapse (∼7.0%) and drastic color change from brownish-yellow to red. The space groups of low-pressure (LP) and high-pressure (HP) phases are the same (), but the coordination numbers of Mn increase from six to eight and Ta increase from six to seven, respectively. The band gap becomes narrow from 2.37 to 1.59 eV. We determined the - phase diagram of manganotantalite with a positive Clapeyron slope of d/d = 0.0073 GPa/K. The - data were fitted to a second-order Birch-Murnaghan equation of state with = 149(4) GPa for the LP phase and = 188(3) GPa for the HP phase. The isothermal Grüneisen parameters were determined to be 0.23∼2.03 of the LP phase and 0.59∼0.86 of the HP phase for Raman modes. High-pressure behaviors of Mn(Ta,Nb)O indicate that this kind of material is a potential effective pressure sensor to monitor pressure change or warn pressure abnormality.

摘要

通过结合金刚石对顶砧技术的单晶X射线衍射和拉曼光谱以及第一性原理计算,研究了钽锰矿Mn(Ta,Nb)O的高压和高温行为。钽锰矿在9.5 GPa和室温下发生压力诱导的可逆相变,伴随着较大的体积收缩(约7.0%)以及从棕黄色到红色的剧烈颜色变化。低压(LP)相和高压(HP)相的空间群相同(),但Mn的配位数分别从6增加到8,Ta的配位数从6增加到7。带隙从2.37 eV变窄到1.59 eV。我们确定了钽锰矿的 - 相图,其Clapeyron斜率d/d为正,等于0.0073 GPa/K。 - 数据被拟合到二阶Birch-Murnaghan状态方程,LP相的 = 149(4) GPa,HP相的 = 188(3) GPa。对于拉曼模式,等温格林爱森参数在LP相确定为0.23∼2.03,在HP相确定为0.59∼0.86。Mn(Ta,Nb)O的高压行为表明这种材料是监测压力变化或警告压力异常的潜在有效压力传感器。

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