Synthesis of monoclinic IrTe2 under high pressure and its physical properties

TL;DR

This study reports the synthesis of a rare monoclinic phase of IrTe2 under specific high-pressure and high-temperature conditions, and characterizes its structural and physical properties, expanding understanding of IrTe2 phases.

Contribution

It introduces and thoroughly characterizes a novel monoclinic IrTe2 phase stabilized under specific P-T conditions, with detailed experimental and theoretical analysis.

Findings

Monoclinic IrTe2 can be stabilized at specific P-T conditions.

The M phase lacks Ir-Ir dimer formation unlike the H phase.

Physical properties of M-IrTe2 are explained by density-functional theory.

Abstract

In a pressure-temperature (P-T) diagram for synthesizing IrTe2 compounds, the well-studied trigonal (H) phase with the CdI2-type structure is stable at low pressures. The superconducting cubic (C) phase can be synthesized under higher temperatures and pressures. A rhombohedral phase with the crystal structure similar to the C phase can be made at ambient pressure; but the phase contains a high concentration of Ir deficiency. In this paper, we report that a rarely studied monoclinic (M) phase can be stabilized in narrow ranges of pressure and temperature in this P-T diagram. The peculiar crystal structure of the M-IrTe2 eliminates the tendency to form Ir-Ir dimers found in the H phase. The M phase has been fully characterized by structural determination and measurements of electrical resistivity, thermoelectric power, DC magnetization, and specific heat. These physical properties have been compared with those in the H and C phases of Ir1-xTe2. Moreover, magnetic and transport properties and specific heat of the M-IrTe2 can be fully justified by calculations with the density-functional theory presented in this paper.