Ab-initio and Monte Carlo studies of magnetic and magnetocaloric properties of antiperovskite Mn3AlN

H Kerrai, A Zaim, M Kerouad - Computational Materials Science, 2024 - Elsevier
In this study, we systematically investigate the electronic, magnetic, and magnetocaloric
properties of Mn 3 AlN antiperovskite. This system is examined through first-principles …

Investigating the structural, electronic, optical, and mechanical properties of the novel perovskite Mg3NX3 (X= F, Cl, Br, I) to harness solar brilliance

MNH Toki, A Irfan, MAI Islam, L Marasamy… - Optics & Laser …, 2025 - Elsevier
Inorganic perovskites have emerged as promising candidates in solar technology due to
their distinctive optical, electronic, and structural characteristics. This computational study …

Insight into magnetic properties and magnetocaloric effect in a Janus particle

L Sun, D Lv, Y Yang, W Wang, Z Gao, J Bao - Polymer, 2021 - Elsevier
Abstract Based on the Monte Carlo simulation, the magnetic properties and magnetocaloric
effect in a ferromagnetic Janus particle with mixed-spin (1/2, 1, 3/2) were systematically …

Revisiting the magnetic and magnetocaloric properties of bulk gadolinium: A combined DFT and Monte Carlo simulations

R Essajai, N Ennassiri, M Balli, M Zidane… - Physica …, 2020 - iopscience.iop.org
In this paper, a combination of DFT study and Monte Carlo (MC) simulations has been
performed on Gd compound which undergoes a second–order phase transition from …

Large reversible magnetocaloric effect across the first-order magneto-structural transition in (Mn0. 45Fe0. 55)(Ni0. 6Co0. 4) Si alloy

SK Panda, SK Biswal, J Mallick, S Datta… - Journal of Alloys and …, 2023 - Elsevier
Magnetic materials with reversible magnetocaloric effect across their respective first-order
magneto-structural transitions (MST) have vital significance for further advancement towards …

Strain effect on the physical properties of novel Mg3NI3 perovskite material: First principle DFT analysis

IKGG Apurba, MR Islam, MS Rahman, N Iram… - Journal of Physics and …, 2025 - Elsevier
Inorganic perovskite-based substances have become a major attraction to solar technology.
Inorganic cubic Mg 3 NI 3 perovskites have generated a heap of fascination owing to their …

Measurement protocols dependent giant magnetocaloric effect in MnNiSi-based system

S Ghosh, S Samanta, J Sinha, K Mandal - Applied Physics Letters, 2021 - pubs.aip.org
MnNiSi-based compounds exhibit giant isothermal magnetic entropy change (ΔS M) across
their induced first-order coupled magnetostructural transition (MST) in the vicinity of room …

Structural, Magnetic, and Magnetothermal Properties of Co100−xNix Nanoparticles for Self-Controlled Hyperthermia

MH Al Nasir, S Siddique, SO Aisida, Y Altowairqi… - Coatings, 2022 - mdpi.com
In this study, the structural and magnetic properties of a series of functionalized Co100− xNix
(x= 20, 30, 40, 50, 60, 80, 85) nanoparticles (NPs) were analyzed with the objective of …

Successive magnetic transitions and magnetocaloric effects in intermetallic compounds RE7Rh3 (RE= Nd, Ho)

YJ Wang, YS Du, YQ Zhang, L Li, JQ Deng, L Ma… - Journal of Alloys and …, 2020 - Elsevier
In this work, the structure, cryogenic magnetic transition behaviors and magnetocaloric
properties in the intermetallic compounds RE 7 Rh 3 (RE= Nd, Ho) have been investigated …

Evaluating the properties of the intermetallic compound HoN for magnetic refrigerator application: Combined DFT and Monte Carlo simulation

M Abbasi, R El Fdil, E Salmani… - Solid State …, 2022 - Elsevier
Evaluating the properties of the magnetocaloric material regenerators is a crucial step in
order to exploit them subsequently as the working substances in magnetic cooling devices …