# Magnetic-Moment-Induced Metal–Insulator Transition in ThMnXN (X = As, P): A First Principles Study

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## Abstract

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## 1. Introduction

## 2. Computational Methods

## 3. Results and Discussion

## 4. Conclusions

## Author Contributions

## Funding

## Institutional Review Board Statement

## Informed Consent Statement

## Data Availability Statement

## Conflicts of Interest

## References

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**Figure 1.**Schematic representation of (

**a**) ferromagnetic (FM), (

**b**) C-type anti-ferromagnetic (AFM), (

**c**) A-type anti-ferromagnetic (C-AFM), and (

**d**) G-type anti-ferromagnetic (G-AFM) spin arrangements for tetragonal ThMnAsN.

**Figure 2.**Calculated density of states of ThMnAsN for the (

**a**) A-AFM, (

**b**) C-AFM, (

**c**) G-AFM, and (

**d**) FM spin arrangements. the up-spin and down-spin density of states are indicated by blue and red lines, respectively. The Fermi level is denoted by a vertical black line at $E=0$ eV.

**Figure 3.**Calculated density of states of ThMnPN for the (

**a**) A-AFM, (

**b**) C-AFM, (

**c**) G-AFM, and (

**d**) FM spin arrangements. Up-spin and down-spin density of states are indicated by blue and red lines, respectively. The Fermi level is denoted by a vertical black line at $E=0$ eV.

**Figure 4.**Variation of the total energy with the fixed local Mn moment for (

**a**) ThMnAsN and (

**b**) ThMnPN (green circles indicate the variation of the total energy with the fixed Mn magnetic moment with an effective Hubbard U of 0.9 eV) with the C-AFM spin configuration.

**Figure 5.**Calculated density of states of ThMnAsN with the C-AFM spin configuration for fixed Mn moments of (

**a**) M = 3.5 ${\mu}_{B}$, (

**b**) M = 3.0 ${\mu}_{B}$, (

**c**) M = 2.7 ${\mu}_{B}$, and (

**d**) M = 2.4 ${\mu}_{B}$. Up-spin and down-spin density of states are indicated by blue and red lines, respectively. The Fermi level is denoted by a vertical black line at $E\phantom{\rule{3.33333pt}{0ex}}=\phantom{\rule{3.33333pt}{0ex}}0$ eV.

**Figure 6.**Calculated density of states of ThMnPN with the C-AFM spin configuration for fixed Mn moments with an effective Hubbard U of 0.9 eV (

**a**) M = 3.7 ${\mu}_{B}$, (

**b**) M = 3.4 ${\mu}_{B}$, (

**c**) M = 3.0 ${\mu}_{B}$, and (

**d**) M = 2.7 ${\mu}_{B}$. Up-spin and down-spin density of states are indicated by blue and red lines, respectively. The Fermi level is denoted by a vertical black line at $E=0$ eV.

**Figure 7.**Variation of the energy gap at the Fermi level at different fixed Mn magnetic moments for (

**a**) ThMnAsN and (

**b**) ThMnPN (green circles indicate the energy gap at various fixed Mn magnetic moments with an effective Hubbard U of 0.9 eV) with the C-AFM spin configuration.

**Table 1.**Calculated total energies (with respect to the NM state) and local magnetic moments of the Mn atoms of ThMnXN (X = As, P) with the experimental structure (at 4 K) for the NM, FM, A-AFM, C-AFM, and G-AFM states. The energy of the NM state was set to zero.

ThMnAsN | ThMnPN | |||
---|---|---|---|---|

Magnetic | Energy | Mn Moment | Energy | Mn Moment |

Order | (meV/f.u.) | (${\mathbf{\mu}}_{\mathit{B}}$) | (meV/f.u.) | (${\mathbf{\mu}}_{\mathit{B}}$) |

NM | 0 | 0 | 0 | 0 |

FM | −317.8 | 2.39 | −332.8 | 2.03 |

A-AFM | −322.3 | 2.69 | −332.1 | 1.91 |

C-AFM | −781.1 | 3.52 | −701.7 | 3.34 |

G-AFM | −780.3 | 3.52 | −700.9 | 3.34 |

_{B}and 3.60 μ

_{B}, respectively, at 4 K.

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**MDPI and ACS Style**

Sen, S.; Ghosh, H.
Magnetic-Moment-Induced Metal–Insulator Transition in ThMnXN (X = As, P): A First Principles Study. *Magnetochemistry* **2023**, *9*, 16.
https://doi.org/10.3390/magnetochemistry9010016

**AMA Style**

Sen S, Ghosh H.
Magnetic-Moment-Induced Metal–Insulator Transition in ThMnXN (X = As, P): A First Principles Study. *Magnetochemistry*. 2023; 9(1):16.
https://doi.org/10.3390/magnetochemistry9010016

**Chicago/Turabian Style**

Sen, Smritijit, and Haranath Ghosh.
2023. "Magnetic-Moment-Induced Metal–Insulator Transition in ThMnXN (X = As, P): A First Principles Study" *Magnetochemistry* 9, no. 1: 16.
https://doi.org/10.3390/magnetochemistry9010016