# Theoretical Phase diagram of unconventional alkali-doped fullerides

## TL;DR

This paper develops a theoretical phase diagram for alkali-doped fullerides using ab initio parameters and mean-field methods, explaining their superconducting, insulating, and metallic states through orbital physics.

## Contribution

It provides a comprehensive theoretical framework for understanding the phase diagram of alkali-doped fullerides based on ab initio data and mean-field approaches, highlighting orbital effects.

## Key findings

- Good agreement with experimental phase diagram
- Unified explanation of superconducting and insulating states
- Orbital physics explains Jahn-Teller distortion and metal-insulator transition

## Abstract

By constructing an effective model based on recently calculated \emph{ab }initio bare interaction parameters, we study the phase diagram of alkali doped fullerides as a function of temperature and internal pressure. We use a slave-rotor mean-field approach at the weak and intermediate coupling limits and a variational mean-field approach at the strong coupling limit, and find a good agreement with experimental phase diagram. We explain the unified description of the phase diagram including the proximity of s-wave superconducting state and the Mott-insulating state, and the existence of Jahn-Teller distorted metallic state using orbital selective physics. We ague that the double electronic occupation of two degenerate orbitals triggers both s-wave superconductivity and Jahn-Teller distortion. While the orbital ordering of two electrons causes the distortion, the remaining single electron in the third orbital causes the metal-insulator transition.