Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductor InTaO4

Abstract

A pressure-induced phase transition, associated with an increase of the coordination number of In and Ta, is detected beyond 13 GPa in InTaO4 by combining synchrotron x-ray diffraction and Raman measurements in a diamond-anvil cell with ab initio calculations. High-pressure optical-absorption measurements were also carried out. The high-pressure phase has a monoclinic structure that shares the same space group with the low-pressure phase (P2/c). The structure of the high-pressure phase can be considered as a slight distortion of an orthorhombic structure described by space group Pcna. The phase transition occurs together with a unit-cell volume collapse and an electronic band-gap collapse observed by experiments and calculations. Additionally, a band crossing is found to occur in the low-pressure phase near 7 GPa. The pressure dependence of all the Raman-active modes is reported for both phases as well as the pressure dependence of unit-cell parameters and the equations of state. Calculations also provide information on infrared-active phonons and bond distances. These findings provide insights into the effects of pressure on the physical properties of InTaO4.