Sergei Simak

Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂

Klarbring, Johan; Filippov, Stanislav; Häussermann, Ulrich; Simak, Sergey

Part of Scientific Reports, 2026

• DOI for Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂
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Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys

Simak, Sergei I.; Vekilov, Yu. Kh.; Belonoshko, A. B.; Vekilova, O. Yu.

Part of Computational Condensed Matter, 2026

• DOI for Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys
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Magnetostructural Transition in Spin Frustrated Halide Double Perovskites

Mopoung, Kunpot; Tao, Quanzheng; Orlandi, Fabio; Mukhuti, Kingshuk et al.

Part of Chemistry of Materials, p. 6974-6982, 2025

• DOI for Magnetostructural Transition in Spin Frustrated Halide Double Perovskites
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Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu

Belov, M. P.; Vekilova, O. Yu.; V. Lugovskoy, A.; Krasilnikov, O. M. et al.

Part of Physical Review Materials, 2025

• DOI for Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu
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Impact of magnetism on Fe phase diagram under extreme conditions

Smirnov, Grigory S.; Peil, Oleg E.; Ruban, Andrei V.; Simak, Sergei I. et al.

Part of Physical Review Materials, 2025

• DOI for Impact of magnetism on Fe phase diagram under extreme conditions
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Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂

Klarbring, Johan; Filippov, Stanislav; Häussermann, Ulrich; Simak, Sergey

Part of Scientific Reports, 2026

• DOI for Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂
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Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys

Simak, Sergei I.; Vekilov, Yu. Kh.; Belonoshko, A. B.; Vekilova, O. Yu.

Part of Computational Condensed Matter, 2026

• DOI for Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys
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Magnetostructural Transition in Spin Frustrated Halide Double Perovskites

Mopoung, Kunpot; Tao, Quanzheng; Orlandi, Fabio; Mukhuti, Kingshuk et al.

Part of Chemistry of Materials, p. 6974-6982, 2025

• DOI for Magnetostructural Transition in Spin Frustrated Halide Double Perovskites
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Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu

Belov, M. P.; Vekilova, O. Yu.; V. Lugovskoy, A.; Krasilnikov, O. M. et al.

Part of Physical Review Materials, 2025

• DOI for Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu
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Impact of magnetism on Fe phase diagram under extreme conditions

Smirnov, Grigory S.; Peil, Oleg E.; Ruban, Andrei V.; Simak, Sergei I. et al.

Part of Physical Review Materials, 2025

• DOI for Impact of magnetism on Fe phase diagram under extreme conditions
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Machine learning for improved density functional theory thermodynamics

Simak, Sergei I.; Delczeg-Czirjak, Erna Krisztina; Eriksson, Olle

Part of Scientific Reports, 2025

• DOI for Machine learning for improved density functional theory thermodynamics
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Surfactant-induced hole concentration enhancement for highly efficient perovskite light-emitting diodes

Qin, Jiajun; Zhang, Jia; Liu, Xianjie; Wang, Yu et al.

Part of Nature Materials, p. 778-784, 2025

• DOI for Surfactant-induced hole concentration enhancement for highly efficient perovskite light-emitting diodes
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Synthesis of BaSiH₆ Hydridosilicate at High Pressures: A Bridge to BaSiH₈ Polyhydride

Beyer, Doreen C.; Spektor, Kristina; Vekilova, Olga Yu; Grins, Jekabs et al.

Part of ACS Omega, p. 15029-15035, 2025

• DOI for Synthesis of BaSiH₆ Hydridosilicate at High Pressures: A Bridge to BaSiH₈ Polyhydride
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Bright and stable near-infrared lead-free perovskite light-emitting diodes

Yuan, Fanglong; Folpini, Giulia; Liu, Tianjun; Singh, Utkarsh et al.

Part of Nature Photonics, 2024

• DOI for Bright and stable near-infrared lead-free perovskite light-emitting diodes
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Giant magnetocaloric effect in the (Mn,Fe)NiSi-system

Ghorai, Sagar; Vieira, Rafael Martinho; Shtender, Vitalii; Delczeg-Czirjak, Erna Krisztina et al.

Part of Physical Review Materials, 2024

• DOI for Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
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Palladium-Doped Cs₂AgBiBr₆ with 1300 nm Near-Infrared Photoresponse

Lei, Hongwei; Singh, Utkarsh; Ji, Fuxiang; Lin, Tinghao et al.

Part of Small, 2024

• DOI for Palladium-Doped Cs₂AgBiBr₆ with 1300 nm Near-Infrared Photoresponse
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Remarkable Thermochromism in the Double Perovskite Cs₂NaFeCl₆

Ji, Fuxiang; Klarbring, Johan; Zhang, Bin; Wang, Feng et al.

Part of Advanced Optical Materials, 2024

• DOI for Remarkable Thermochromism in the Double Perovskite Cs₂NaFeCl₆
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Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors

Mopoung, Kunpot; Ning, Weihua; Zhang, Muyi; Ji, Fuxiang et al.

Part of The Journal of Physical Chemistry C, p. 5313-5320, 2024

• DOI for Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors
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Electronic structure of the magnetic halide double perovskites Cs-2(Ag, Na)FeCl6 from first principles

Klarbring, Johan; Singh, Utkarsh; Simak, Sergei I; Abrikosov, Igor A.

Part of Physical Review Materials, 2023

• DOI for Electronic structure of the magnetic halide double perovskites Cs-2(Ag, Na)FeCl6 from first principles
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Exploring magnetism of lead-free halide double perovskites: A high-throughput first-principles study

Singh, Utkarsh; Klarbring, Johan; Abrikosov, Igor A.; Simak, Sergei I.

Part of Physical Review Materials, 2023

• DOI for Exploring magnetism of lead-free halide double perovskites: A high-throughput first-principles study
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Hypervalent hydridosilicate in the Na-Si-H system

Spektor, Kristina; Kohlmann, Holger; Druzhbin, Dmitrii; Crichton, Wilson A. et al.

Part of Frontiers in Chemistry, 2023

• DOI for Hypervalent hydridosilicate in the Na-Si-H system
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Formation and Polymorphism of Semiconducting K₂SiH₆ and Strategy for Metallization

Vekilova, Olga Yu.; Beyer, Doreen C.; Bhat, Shrikant; Farla, Robert et al.

Part of Inorganic Chemistry, p. 8093-8100, 2023

• DOI for Formation and Polymorphism of Semiconducting K₂SiH₆ and Strategy for Metallization

Lattice Dynamics and Electron-Phonon Coupling in Double Perovskite Cs2NaFeCl6

Zhang, Bin; Klarbring, Johan; Ji, Fuxiang; Simak, Sergei I et al.

Part of The Journal of Physical Chemistry C, p. 1908-1916, 2023

• DOI for Lattice Dynamics and Electron-Phonon Coupling in Double Perovskite Cs2NaFeCl6
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Comment on "Nonlinear elasticity of prestressed single crystals at high pressure and various elastic moduli"

Krasilnikov, O. M.; Vekilov, Yu Kh; Simak, Sergei I

Part of Physical Review B, 2022

• DOI for Comment on "Nonlinear elasticity of prestressed single crystals at high pressure and various elastic moduli"

Elastic properties of body-centered cubic iron in Earth's inner core

Belonoshko, Anatoly B.; Simak, Sergei I; Olovsson, Weine; Vekilova, Olga Yu.

Part of Physical Review B, 2022

• DOI for Elastic properties of body-centered cubic iron in Earth's inner core
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Giant magnetocaloric effect in the (Mn,Fe)NiSi-system

Ghorai, Sagar; Vieira, Rafael Martinho; Shtender, Vitalii; Delczeg-Czirjak, Erna Krisztina et al.

2023

• DOI for Giant magnetocaloric effect in the (Mn,Fe)NiSi-system