Carrier-induced Phase Transition in Metal Dichlorides XCl$_{2}$ (X: Fe, Co, and Ni)

TL;DR

This study explores how carrier doping induces phase transitions among magnetic states in monolayer metal dichlorides XCl$_{2}$ (X: Fe, Co, Ni), revealing the sensitivity of magnetic ground states to lattice and doping effects.

Contribution

It demonstrates the carrier-induced phase transition among magnetic states in monolayer XCl$_{2}$, highlighting the role of doping and lattice constants in magnetic behavior.

Findings

FeCl$_{2}$ and NiCl$_{2}$ have ferromagnetic ground states.

CoCl$_{2}$ exhibits a spiral magnetic ground state.

Doping induces phase transitions among magnetic states.

Abstract

We investigated the ground state of monolayer 1T-XCl$_{2}$ (X: Fe, Co, and Ni) using the generalized Bloch theorem, which can generate ferromagnetic, spiral, and antiferromagnetic states. Each state was represented by a unique spiral vector that arranges the magnetic moment of magnetic atom in the primitive unit cell. We found the ferromagnetic ground state for the FeCl$_{2}$ and NiCl$_{2}$ while the spiral ground state appears for the CoCl$_{2}$. We also showed that the ground state depends sensitively on the lattice constant. When the hole-electron doping was taken into account, we found the phase transition, which involves the ferromagnetic, spiral, and antiferromagnetic states, for all the systems. Since the spin-spin interaction in the monolayer metal dichlorides is influenced by the competition between the direct exchange and the superexchange, we justify that the carrier concentration determines which interaction should dominate.