Electronic and structural study of β‐FeSi2 under high pressure
Electronic and structural study of β‐FeSi2 under high pressure
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DOI：
10.1002/pssb.200301573
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发表时间：
2003-02
期刊：
影响因子：
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通讯作者：
Y. Mori;T. Ikai;R. Teranishi;K. Takarabe
中科院分区：
文献类型：
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作者：
Y. Mori;T. Ikai;R. Teranishi;K. Takarabe
对 β-FeSi2 的高压 X 射线和光学研究分别在高达 60.7 GPa 和 5 GPa 的压力下进行。根据 Birch-Murnaghan 方程确定体积模量为 (243.46 ± 7.14) GPa。在约 20 GPa 处出现了新相。通过高压光吸收实验确定直接带隙压力系数为+15.9 meV/GPa。因此，直接带隙的变形势确定为 –3.87 eV。使用 FLAPW（全电势线性化增强平面波）方法获得 Y 点直接间隙的变形电势为 –2.4 eV。
High‐pressure X‐ray and optical studies of β‐FeSi2 were carried out up to 60.7 GPa and 5 GPa, respectively. The bulk modulus was determined to be (243.46 ± 7.14) GPa by the Birch‐Murnaghan equation. A new phase appeared at about 20 GPa. The pressure coefficient of the direct bandgap was determined to be +15.9 meV/GPa by the high‐pressure optical absorption experiment. Consequently the deformation potential for the direct bandgap was determined to be –3.87 eV. The deformation potential for the direct gap at the Y point was obtained to be –2.4 eV using a FLAPW (full‐potential linearized augmented plane wave) method.