Mott Metal-Insulator Transitions in Pressurized Layered Trichalcogenides

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Transition metal phosphorous trichalcogenides, MPX3 (M and X being transition metal and chalcogen elements, respectively), have been the focus of substantial interest recently because they are unusual candidates undergoing Mott transition in the two-dimensional limit. Here we investigate material properties of the compounds with M=Mn and Ni employing ab initio density functional and dynamical mean-field calculations, especially their electronic behavior under external pressure in the paramagnetic phase. Mott metal-insulator transitions (MIT) are found to be a common feature for both compounds, but their lattice structures show drastically different behaviors depending on the relevant orbital degrees of freedom, i.e., t2g or eg. Under pressure, MnPS3 can undergo an isosymmetric structural transition within monoclinic space group by forming Mn-Mn dimers due to the strong direct overlap between the neighboring t2g orbitals, accompanied by a significant volume collapse and a spin-state transition. In contrast, NiPS3 and NiPSe3, with their active eg orbital degrees of freedom, do not show a structural change at the MIT pressure or deep in the metallic phase within the monoclinic symmetry. Hence NiPS3 and NiPSe3 become rare examples of materials hosting electronic bandwidth-controlled Mott MITs, thus showing promise for ultrafast resistivity switching behavior.

Original languageEnglish (US)
Article number236401
JournalPhysical review letters
Issue number23
StatePublished - Dec 3 2019

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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