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RESEARCH PAPER · Metals · 2023

Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current State

V. V. Sokolovskiy, Danil R. Baigutlin, Olga N. Miroshkina, V. D. Buchelnikov

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Meta-GGA SCAN Functional in the Prediction of Ground State Properties of Magnetic Materials: Review of the Current StateOriginalInterplay of electronic structure and magnetism in Fe2 - and Rh2 -based Heusler alloys2Computational NMR: from semiempirical spectral simulations to advanced ab initio calculations5Temperature dependence of the mechanical properties of Heusler Fe 2 TiSi and Fe 2 TiSn using the Quasi-Harmonic Approximation4Theoretical investigations on pressure-driven large-volume-change martensitic phase transition in ductile all-d-metal Heusler compound Ni2MnTa5Solvent effects on the Raman absorption spectrum of epinephrine and norepinephrine by Monte Carlo and QM computational methods1Strain-Induced Enhanced Performance in 2D C 2 N/MoS 2 Heterostructures for Photocatalytic Water Splitting: A Meta-GGA Study9Transition metal oxide catalytic abilities for fuel cell applications: Density functional theory (DFT) studies10Ferrimagnetic half-metal Mn 2 RhSi inverse Heusler for spintronic applications4First-principles investigations for electronic and thermoelectric properties of XGeF 3 (X = K, Rb): Nonlocal corrections and SCAN insights20Structural, electronic, and optical properties of ferroelectric hybrid (Me 2 NH 2 )[NaFe(CN) 5 (NO)] crystal: Density functional theory simulation2Insights into the bonding properties and magnetism of the Mn-B system with a physically constrained neural network functional0Explainable artificial intelligence for machine learning prediction of bandgap energies9Structural, Magnetic, Electronic, and Mechanical Properties of a Ferromagnetic Half-Metallic FeMnVAl Heusler Alloy1Influence of Gd doping on the structural, optical, dielectric, and magnetic properties of ZnFe2O4: A combined experimental and theoretical study22PHASE STABILITY AND ELECTRONIC STRUCTURE OF HEUSLER ALLOYS TI2VZ (Z = Al, As, Ga, Ge, In, P, Sb, Si, Sn)0Electronic and magnetic properties of inverse Heusler Fe2RhSi and Fe2RhGe: Ab initio and Monte Carlo study1Advances and Challenges of SCAN and r 2 SCAN Density Functionals in Transition‐Metal Compounds17Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe2 with Charge Density Wave States10Revisiting the manganese dimer on the base of first-principles theory5Evaluating SCAN and r 2 SCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials12Electronic and thermoelectric properties of KMgP: A meta-GGA functional within Maximally-Localized Wannier functions basis set Study1Study on interaction mechanism between He+ and 4H-SiC during plasma-assisted polishing4From Theory to Experiment: Reviewing the Role of Graphene in Li-Ion Batteries Through Density Functional Theory17Towards green catalysis: DFT study of water splitting on metal-free porous 3D-C6B65A critical review of machine learning interatomic potentials and Hamiltonian14Tailoring the phase transitions in Mn doped SiTiPd half Heusler Alloy—A first principles insight0The Thermoelectric Properties of KSc(Si, Ge, Sn, Pb) Half-Heusler Alloys0Thermoelectric and photovoltaic properties of promising KMgAs and KMgSb alloys for energy conversion1Understanding the Magnetic Exchange Pathways of Transition-Metal-Doped Monolayer TiS2 Using First-Principles Calculations2Optimization Method and Device of Interface Exchange-Coupled Magnetic Moment in Iron-Based Dual-Phase Magnetic Materials Based on First-Principles0Study of Spin Properties of Fe 2 O 3 -NdFeB Dual-Phase Magnetic Materials Based on First-Principles0Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides0Correlations between crystal structure and magnetic properties of chemically synthesized Co-Ni-Al alloy films0First-principles study of hydrogen adsorption energy and preferred storage site in Mg Ni alloys1Theoretical Investigation on Potassium Storage Performance of MoSe2 with Single/Dual-Element Doping of Vanadium and Niobium0A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)1Metal–Organic Framework Flexibility Boosting Atmospheric Water Harvesting by a Zinc-Based Glycine–Glyoxime–Histidine Framework1Enhanced structural, mechanical, thermodynamic, and optoelectronic properties by potassium substitution on the halide double perovskites Rb3-xKxInI6 (x = 0, 1, 2, and 3)0Carbon Cage Nanosensors for Selective Detection of Toxic Gas Molecules0Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: A comprehensive benchmark density functional study0Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1– x NiO 21An Informatic Elucidation of Transition Metal Chalcogenide-Based Materials for Energy Storage and Harvesting0Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening0Graphene and its derivatives as wonder materials: An overview of experimental and theoretical investigations0Magnetic ground state, elastic and electronic properties of orthorhombic GdAlO3: A DFT+U study0Computational design of quantum and functional materials for next generation electronic and energy technologies0Theoretical investigation on potassium storage performance of MoSe₂ with single/dual-element doping of vanadium and niobium0

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  1. Interplay of electronic structure and magnetism in Fe2 - and Rh2 -based Heusler alloys

    Physical review. B./Physical review. B · 2023-06-21

    Danil R. Baigutlin, V. V. Sokolovskiy, V. D. Buchelnikov

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  2. Computational NMR: from semiempirical spectral simulations to advanced ab initio calculations

    International Reviews in Physical Chemistry · 2023-10-02

    Irina L. Rusakova, Leonid Borisovich Krivdin

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  3. Temperature dependence of the mechanical properties of Heusler Fe 2 TiSi and Fe 2 TiSn using the Quasi-Harmonic Approximation

    Computational Condensed Matter · 2023-10-13

    S. Mouchou, Y. Toual, Abdelouahid Azouaoui, Khalid Bouslykhane, Najib Benzakour, Ahmed Hourmatallah

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  4. Theoretical investigations on pressure-driven large-volume-change martensitic phase transition in ductile all-d-metal Heusler compound Ni2MnTa

    Journal of Magnetism and Magnetic Materials · 2023-12-18

    Lei Xu, Guijiang Li, Zhenhua Cao

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  5. Solvent effects on the Raman absorption spectrum of epinephrine and norepinephrine by Monte Carlo and QM computational methods

    Journal of Molecular Structure · 2024-01-10

    J.C Pinheiro, Marcello Ferreira da Costa

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  6. Strain-Induced Enhanced Performance in 2D C 2 N/MoS 2 Heterostructures for Photocatalytic Water Splitting: A Meta-GGA Study

    ACS Applied Electronic Materials · 2024-02-01

    Soumendra Kumar Das, Lokanath Patra, Prasanjit Samal, Pratap Kumar Sahoo

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  7. Transition metal oxide catalytic abilities for fuel cell applications: Density functional theory (DFT) studies

    Materials Today Communications · 2024-05-08

    Salaminah Bonolo Boshoman, Olawale Samuel Fatoba, Olawale Olaoluwa Dada, Tien‐Chien Jen

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  8. Ferrimagnetic half-metal Mn 2 RhSi inverse Heusler for spintronic applications

    Materials Chemistry and Physics · 2024-05-13

    S. Mouchou, Y. Toual, Mahdjouba Khatiri, Abdelouahid Azouaoui, Khalid Bouslykhane, Ahmed Hourmatallah, Najib Benzakour

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  9. First-principles investigations for electronic and thermoelectric properties of XGeF 3 (X = K, Rb): Nonlocal corrections and SCAN insights

    Physica B Condensed Matter · 2024-05-18

    Muhammad Ibrar Ahmed, Abu Bakar, Rana Ali Ahmad, Shahid Mahmood Ramay

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  10. Structural, electronic, and optical properties of ferroelectric hybrid (Me 2 NH 2 )[NaFe(CN) 5 (NO)] crystal: Density functional theory simulation

    Materials Today Communications · 2024-06-25

    S. N. Krylova, Wei‐Jian Xu, João Rocha, Andréi L. Kholkin

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  11. Insights into the bonding properties and magnetism of the Mn-B system with a physically constrained neural network functional

    Physical review. B./Physical review. B · 2024-09-06

    Chao Zhou, Kuo Bao, Zekun Yu, Jinming Zhu, Hongyu Yu, Tian Shu Cui

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  12. Explainable artificial intelligence for machine learning prediction of bandgap energies

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    Taichi Masuda, Katsuaki Tanabe

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  13. Structural, Magnetic, Electronic, and Mechanical Properties of a Ferromagnetic Half-Metallic FeMnVAl Heusler Alloy

    The Physics of Metals and Metallography · 2024-12-01

    Kseniya R. Erager, V. V. Sokolovskiy, V. D. Buchelnikov

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  14. Influence of Gd doping on the structural, optical, dielectric, and magnetic properties of ZnFe2O4: A combined experimental and theoretical study

    Ceramics International · 2024-12-10

    M.K. Shobana, T. Raguram, Nandhakumar Eswaramoorthy, Gloria Cárdenas‐Jirón, Kevin Granados-Tavera, Abdullah N. Alodhayb, Khalid Eidah Alzahrani, Saravanan Pandiaraj, J. Geethapriya, Y R Chethan

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  15. PHASE STABILITY AND ELECTRONIC STRUCTURE OF HEUSLER ALLOYS TI2VZ (Z = Al, As, Ga, Ge, In, P, Sb, Si, Sn)

    Bulletin of the South Ural State University series Mathematics Mechanics Physics · 2025-01-01

    A. A. RAEV, Kseniya R. Erager, V.V. Sokolovsky, V. D. Buchelnikov

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  16. Electronic and magnetic properties of inverse Heusler Fe2RhSi and Fe2RhGe: Ab initio and Monte Carlo study

    International Journal of Modern Physics B · 2025-01-13

    S. Mouchou, Y. Toual, Abdelouahid Azouaoui, A. Maouhoubi, Rachid Masrour, A. Rezzouk, Khalid Bouslykhane, Ahmed Hourmatallah, Najib Benzakour

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  17. Advances and Challenges of SCAN and r 2 SCAN Density Functionals in Transition‐Metal Compounds

    Wiley Interdisciplinary Reviews Computational Molecular Science · 2025-03-01

    Yubo Zhang, Akilan Ramasamy, Kanun Pokharel, Manish Kothakonda, Bing Xiao, James W. Furness, Jinliang Ning, Ruiqi Zhang, Jianwei Sun

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  18. Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe2 with Charge Density Wave States

    ACS Nano · 2025-03-07

    Daniel Wines, Akram Ibrahim, Nishwanth Gudibandla, Tehseen Adel, Frank M. Abel, Sharadh Jois, Kayahan Saritas, Jaron T. Krogel, Li Yin, Tom Berlijn, Aubrey T. Hanbicki, Gregory M. Stephen, Adam L. Friedman, Sergiy G. Krylyuk, Albert V. Davydov, Brian Donovan, Michelle E. Jamer, Angela R. Hight Walker, Kamal Kumar Choudhary, Francesca Tavazza, Can Ataca

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  19. Revisiting the manganese dimer on the base of first-principles theory

    The Journal of Chemical Physics · 2025-03-11

    S. López‐Moreno, Esther Elena Hernández-Vázquez, Ana Paulina Ponce-Tadeo, J. L. Ricardo-Chávez, José Luis Morán-López

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  20. Evaluating SCAN and r 2 SCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials

    Physical review. B./Physical review. B · 2025-04-08

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  21. Electronic and thermoelectric properties of KMgP: A meta-GGA functional within Maximally-Localized Wannier functions basis set Study

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  22. Study on interaction mechanism between He+ and 4H-SiC during plasma-assisted polishing

    Surfaces and Interfaces · 2025-05-23

    Dongxiao Yan, Hui Huang, Min Wu, Nian Duan

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  23. From Theory to Experiment: Reviewing the Role of Graphene in Li-Ion Batteries Through Density Functional Theory

    Nanomaterials · 2025-06-26

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  24. Towards green catalysis: DFT study of water splitting on metal-free porous 3D-C6B6

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  25. A critical review of machine learning interatomic potentials and Hamiltonian

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  26. Tailoring the phase transitions in Mn doped SiTiPd half Heusler Alloy—A first principles insight

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  27. The Thermoelectric Properties of KSc(Si, Ge, Sn, Pb) Half-Heusler Alloys

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  28. Thermoelectric and photovoltaic properties of promising KMgAs and KMgSb alloys for energy conversion

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  29. Understanding the Magnetic Exchange Pathways of Transition-Metal-Doped Monolayer TiS2 Using First-Principles Calculations

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  30. Optimization Method and Device of Interface Exchange-Coupled Magnetic Moment in Iron-Based Dual-Phase Magnetic Materials Based on First-Principles

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  31. Study of Spin Properties of Fe 2 O 3 -NdFeB Dual-Phase Magnetic Materials Based on First-Principles

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  32. Structural and electronic effects of M- and X-site substitution in M4Ag2BiX9 (M = Cs, Rb; X = Br, I) layered Zintl halides

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  33. Correlations between crystal structure and magnetic properties of chemically synthesized Co-Ni-Al alloy films

    Japanese Journal of Applied Physics · 2025-10-23

    Fadhilatu Zikra, Shuntaro Shibata, Koki Sasaki, K. Yamada, Mutsuhiro Shima

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  34. First-principles study of hydrogen adsorption energy and preferred storage site in Mg Ni alloys

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  35. Theoretical Investigation on Potassium Storage Performance of MoSe2 with Single/Dual-Element Doping of Vanadium and Niobium

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  36. A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA)

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  37. Metal–Organic Framework Flexibility Boosting Atmospheric Water Harvesting by a Zinc-Based Glycine–Glyoxime–Histidine Framework

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  38. Enhanced structural, mechanical, thermodynamic, and optoelectronic properties by potassium substitution on the halide double perovskites Rb3-xKxInI6 (x = 0, 1, 2, and 3)

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  39. Carbon Cage Nanosensors for Selective Detection of Toxic Gas Molecules

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  40. Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: A comprehensive benchmark density functional study

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  41. Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1– x NiO 2

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  42. An Informatic Elucidation of Transition Metal Chalcogenide-Based Materials for Energy Storage and Harvesting

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  43. Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening

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  45. Magnetic ground state, elastic and electronic properties of orthorhombic GdAlO3: A DFT+U study

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  47. Theoretical investigation on potassium storage performance of MoSe₂ with single/dual-element doping of vanadium and niobium

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