Abstract
Quadrupole perovskite cuprates with a general formula CaCu3TM4O12 (TM = 3d ions) are prominent compounds that exhibit colossal magnetoresistance, ferroelectricity, negative thermal expansion, and ionic conductivity. In the current investigation, the effect of chemical pressure along with the external hydrostatic pressure on these quadrupole perovskites was studied. The 3d ions of variable ionic radii (i.e., Co4+, Fe4+, Mn4+, and Ni4+) were placed at the B site of CaCu3B4O12 to vary chemical pressure and then external pressure was varied in each case. The pressure-dependent structural, electronic, and magnetic properties were studied using the Density Functional Theory (DFT) in the LDA + U formalism. The applied pressure alters the properties such as band structure, electronic states, and net magnetic moment significantly. The pressure was observed to cause insulators to metallic as well as antiferromagnetic to magnetic phase transitions in these quadrupole perovskites.
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