First-principles DFT + U study on the role of dopants in tuning magneto-structural and electronic properties of Ni-Mn-In alloys

Mubashir Shanza; Xuexi Zhang; Mingfang Qian; Zhenggang Jia; Ahmed Ishfaq; Akhtar Waqas; Lin Geng

doi:10.1016/j.commatsci.2025.114131

First-principles DFT + U study on the role of dopants in tuning magneto-structural and electronic properties of Ni-Mn-In alloys

Mubashir Shanza
, Xuexi Zhang^*
, Mingfang Qian
, Zhenggang Jia
, Ahmed Ishfaq
, Akhtar Waqas
, Lin Geng

^*Corresponding author for this work

School of Materials Science and Engineering

Harbin Institute of Technology
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

Ni–Mn–In-based magnetic shape memory alloys (MSMAs) are promising materials for magnetic refrigeration due to their magnetocaloric effect and magnetic-field-induced strain. Using DFT + U calculations, we investigated the impact of Co, Fe, Cu, Pt, and Cr doping in Ni₂Mn_1.5In_0.5 to tailor magnetostructural coupling and magnetic behavior. Site preference analysis showed Co, Fe, and Pt substitute Ni, Cu favors In, and Cr replaces Mn atoms. Co, Fe, and Cr doping reduced tetragonal distortion, suggesting a decrease in martensitic transformation temperature (T_M), while Cu and Pt increased it. Co emerged as the most effective dopant, exhibiting a high magnetization difference (ΔM = 4.74μ_B/f.u.) between austenite and martensite phases and an increased Curie temperature (T_C). Fe also enhanced magnetism but with a smaller ΔM. DOS analysis confirmed stronger spin polarization for Co and Fe, indicating improved ferromagnetic exchange. Overall, Co doping optimally balances magnetic enhancement and structural stability, making it the best candidate for improving Ni–Mn–In-based MSMAs. This study provides a theoretical basis for designing high-performance MSMAs for magnetic refrigeration.

Original language	English
Article number	114131
Journal	Computational Materials Science
Volume	258
DOIs	https://doi.org/10.1016/j.commatsci.2025.114131
State	Published - Aug 2025

Keywords

Density functional theory (DFT)
Electronic structure
Ferromagnetic shape memory alloys (FMSMAs)
Magnetic properties
Ni–Mn–In
Transition temperature

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10.1016/j.commatsci.2025.114131

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@article{76b4cf09f3af44e589890f5ae522114f,

title = "First-principles DFT + U study on the role of dopants in tuning magneto-structural and electronic properties of Ni-Mn-In alloys",

abstract = "Ni–Mn–In-based magnetic shape memory alloys (MSMAs) are promising materials for magnetic refrigeration due to their magnetocaloric effect and magnetic-field-induced strain. Using DFT + U calculations, we investigated the impact of Co, Fe, Cu, Pt, and Cr doping in Ni2Mn1.5In0.5 to tailor magnetostructural coupling and magnetic behavior. Site preference analysis showed Co, Fe, and Pt substitute Ni, Cu favors In, and Cr replaces Mn atoms. Co, Fe, and Cr doping reduced tetragonal distortion, suggesting a decrease in martensitic transformation temperature (TM), while Cu and Pt increased it. Co emerged as the most effective dopant, exhibiting a high magnetization difference (ΔM = 4.74μB/f.u.) between austenite and martensite phases and an increased Curie temperature (TC). Fe also enhanced magnetism but with a smaller ΔM. DOS analysis confirmed stronger spin polarization for Co and Fe, indicating improved ferromagnetic exchange. Overall, Co doping optimally balances magnetic enhancement and structural stability, making it the best candidate for improving Ni–Mn–In-based MSMAs. This study provides a theoretical basis for designing high-performance MSMAs for magnetic refrigeration.",

keywords = "Density functional theory (DFT), Electronic structure, Ferromagnetic shape memory alloys (FMSMAs), Magnetic properties, Ni–Mn–In, Transition temperature",

author = "Mubashir Shanza and Xuexi Zhang and Mingfang Qian and Zhenggang Jia and Ahmed Ishfaq and Akhtar Waqas and Lin Geng",

note = "Publisher Copyright: {\textcopyright} 2025",

year = "2025",

month = aug,

doi = "10.1016/j.commatsci.2025.114131",

language = "英语",

volume = "258",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - First-principles DFT + U study on the role of dopants in tuning magneto-structural and electronic properties of Ni-Mn-In alloys

AU - Shanza, Mubashir

AU - Zhang, Xuexi

AU - Qian, Mingfang

AU - Jia, Zhenggang

AU - Ishfaq, Ahmed

AU - Waqas, Akhtar

AU - Geng, Lin

PY - 2025/8

Y1 - 2025/8

N2 - Ni–Mn–In-based magnetic shape memory alloys (MSMAs) are promising materials for magnetic refrigeration due to their magnetocaloric effect and magnetic-field-induced strain. Using DFT + U calculations, we investigated the impact of Co, Fe, Cu, Pt, and Cr doping in Ni2Mn1.5In0.5 to tailor magnetostructural coupling and magnetic behavior. Site preference analysis showed Co, Fe, and Pt substitute Ni, Cu favors In, and Cr replaces Mn atoms. Co, Fe, and Cr doping reduced tetragonal distortion, suggesting a decrease in martensitic transformation temperature (TM), while Cu and Pt increased it. Co emerged as the most effective dopant, exhibiting a high magnetization difference (ΔM = 4.74μB/f.u.) between austenite and martensite phases and an increased Curie temperature (TC). Fe also enhanced magnetism but with a smaller ΔM. DOS analysis confirmed stronger spin polarization for Co and Fe, indicating improved ferromagnetic exchange. Overall, Co doping optimally balances magnetic enhancement and structural stability, making it the best candidate for improving Ni–Mn–In-based MSMAs. This study provides a theoretical basis for designing high-performance MSMAs for magnetic refrigeration.

AB - Ni–Mn–In-based magnetic shape memory alloys (MSMAs) are promising materials for magnetic refrigeration due to their magnetocaloric effect and magnetic-field-induced strain. Using DFT + U calculations, we investigated the impact of Co, Fe, Cu, Pt, and Cr doping in Ni2Mn1.5In0.5 to tailor magnetostructural coupling and magnetic behavior. Site preference analysis showed Co, Fe, and Pt substitute Ni, Cu favors In, and Cr replaces Mn atoms. Co, Fe, and Cr doping reduced tetragonal distortion, suggesting a decrease in martensitic transformation temperature (TM), while Cu and Pt increased it. Co emerged as the most effective dopant, exhibiting a high magnetization difference (ΔM = 4.74μB/f.u.) between austenite and martensite phases and an increased Curie temperature (TC). Fe also enhanced magnetism but with a smaller ΔM. DOS analysis confirmed stronger spin polarization for Co and Fe, indicating improved ferromagnetic exchange. Overall, Co doping optimally balances magnetic enhancement and structural stability, making it the best candidate for improving Ni–Mn–In-based MSMAs. This study provides a theoretical basis for designing high-performance MSMAs for magnetic refrigeration.

KW - Density functional theory (DFT)

KW - Electronic structure

KW - Ferromagnetic shape memory alloys (FMSMAs)

KW - Magnetic properties

KW - Ni–Mn–In

KW - Transition temperature

UR - https://www.scopus.com/pages/publications/105010895023

U2 - 10.1016/j.commatsci.2025.114131

DO - 10.1016/j.commatsci.2025.114131

M3 - 文章

AN - SCOPUS:105010895023

SN - 0927-0256

VL - 258

JO - Computational Materials Science

JF - Computational Materials Science

M1 - 114131

ER -

First-principles DFT + U study on the role of dopants in tuning magneto-structural and electronic properties of Ni-Mn-In alloys

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