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

Ingår i Scientific Reports, 2026

• DOI för Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂
• Ladda ner fulltext (pdf) av Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂

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.

Ingår i Computational Condensed Matter, 2026

• DOI för Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys
• Ladda ner fulltext (pdf) av Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys

Magnetostructural Transition in Spin Frustrated Halide Double Perovskites

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

Ingår i Chemistry of Materials, s. 6974-6982, 2025

• DOI för Magnetostructural Transition in Spin Frustrated Halide Double Perovskites
• Ladda ner fulltext (pdf) av Magnetostructural Transition in Spin Frustrated Halide Double Perovskites

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.

Ingår i Physical Review Materials, 2025

• DOI för Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu
• Ladda ner fulltext (pdf) av Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu

Impact of magnetism on Fe phase diagram under extreme conditions

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

Ingår i Physical Review Materials, 2025

• DOI för Impact of magnetism on Fe phase diagram under extreme conditions
• Ladda ner fulltext (pdf) av Impact of magnetism on Fe phase diagram under extreme conditions

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

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

Ingår i Scientific Reports, 2026

• DOI för Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂
• Ladda ner fulltext (pdf) av Ab initio determination of phase stabilities of dynamically disordered solids: rotational C2 disorder in Li₂C₂

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.

Ingår i Computational Condensed Matter, 2026

• DOI för Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys
• Ladda ner fulltext (pdf) av Critical importance of k-point convergence in supercell calculations of mechanical instabilities: Implications for shape-memory alloys

Magnetostructural Transition in Spin Frustrated Halide Double Perovskites

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

Ingår i Chemistry of Materials, s. 6974-6982, 2025

• DOI för Magnetostructural Transition in Spin Frustrated Halide Double Perovskites
• Ladda ner fulltext (pdf) av Magnetostructural Transition in Spin Frustrated Halide Double Perovskites

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.

Ingår i Physical Review Materials, 2025

• DOI för Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu
• Ladda ner fulltext (pdf) av Effect of temperature and chemical disorder on the martensitic phase transition in the high-temperature shape-memory alloy NbRu

Impact of magnetism on Fe phase diagram under extreme conditions

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

Ingår i Physical Review Materials, 2025

• DOI för Impact of magnetism on Fe phase diagram under extreme conditions
• Ladda ner fulltext (pdf) av Impact of magnetism on Fe phase diagram under extreme conditions

Machine learning for improved density functional theory thermodynamics

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

Ingår i Scientific Reports, 2025

• DOI för Machine learning for improved density functional theory thermodynamics
• Ladda ner fulltext (pdf) av Machine learning for improved density functional theory thermodynamics

Surfactant-induced hole concentration enhancement for highly efficient perovskite light-emitting diodes

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

Ingår i Nature Materials, s. 778-784, 2025

• DOI för Surfactant-induced hole concentration enhancement for highly efficient perovskite light-emitting diodes
• Ladda ner fulltext (pdf) av Surfactant-induced hole concentration enhancement for highly efficient perovskite light-emitting diodes

Synthesis of BaSiH₆ Hydridosilicate at High Pressures: A Bridge to BaSiH₈ Polyhydride

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

Ingår i ACS Omega, s. 15029-15035, 2025

• DOI för Synthesis of BaSiH₆ Hydridosilicate at High Pressures: A Bridge to BaSiH₈ Polyhydride
• Ladda ner fulltext (pdf) av Synthesis of BaSiH₆ Hydridosilicate at High Pressures: A Bridge to BaSiH₈ Polyhydride

Bright and stable near-infrared lead-free perovskite light-emitting diodes

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

Ingår i Nature Photonics, 2024

• DOI för Bright and stable near-infrared lead-free perovskite light-emitting diodes
• Ladda ner fulltext (pdf) av Bright and stable near-infrared lead-free perovskite light-emitting diodes

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

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

Ingår i Physical Review Materials, 2024

• DOI för Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
• Ladda ner fulltext (pdf) av Giant magnetocaloric effect in the (Mn,Fe)NiSi-system

Palladium-Doped Cs₂AgBiBr₆ with 1300 nm Near-Infrared Photoresponse

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

Ingår i Small, 2024

• DOI för Palladium-Doped Cs₂AgBiBr₆ with 1300 nm Near-Infrared Photoresponse
• Ladda ner fulltext (pdf) av Palladium-Doped Cs₂AgBiBr₆ with 1300 nm Near-Infrared Photoresponse

Remarkable Thermochromism in the Double Perovskite Cs₂NaFeCl₆

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

Ingår i Advanced Optical Materials, 2024

• DOI för Remarkable Thermochromism in the Double Perovskite Cs₂NaFeCl₆
• Ladda ner fulltext (pdf) av Remarkable Thermochromism in the Double Perovskite Cs₂NaFeCl₆

Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors

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

Ingår i The Journal of Physical Chemistry C, s. 5313-5320, 2024

• DOI för Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors
• Ladda ner fulltext (pdf) av Understanding Antiferromagnetic Coupling in Lead-Free Halide Double Perovskite Semiconductors

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.

Ingår i Physical Review Materials, 2023

• DOI för Electronic structure of the magnetic halide double perovskites Cs-2(Ag, Na)FeCl6 from first principles
• Ladda ner fulltext (pdf) av Electronic structure of the magnetic halide double perovskites Cs-2(Ag, Na)FeCl6 from first principles

Exploring magnetism of lead-free halide double perovskites: A high-throughput first-principles study

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

Ingår i Physical Review Materials, 2023

• DOI för Exploring magnetism of lead-free halide double perovskites: A high-throughput first-principles study
• Ladda ner fulltext (pdf) av Exploring magnetism of lead-free halide double perovskites: A high-throughput first-principles study

Hypervalent hydridosilicate in the Na-Si-H system

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

Ingår i Frontiers in Chemistry, 2023

• DOI för Hypervalent hydridosilicate in the Na-Si-H system
• Ladda ner fulltext (pdf) av Hypervalent hydridosilicate in the Na-Si-H system

Formation and Polymorphism of Semiconducting K₂SiH₆ and Strategy for Metallization

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

Ingår i Inorganic Chemistry, s. 8093-8100, 2023

• DOI för 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.

Ingår i The Journal of Physical Chemistry C, s. 1908-1916, 2023

• DOI för Lattice Dynamics and Electron-Phonon Coupling in Double Perovskite Cs2NaFeCl6
• Ladda ner fulltext (pdf) av Lattice Dynamics and Electron-Phonon Coupling in Double Perovskite Cs2NaFeCl6

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

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

Ingår i Physical Review B, 2022

• DOI för 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.

Ingår i Physical Review B, 2022

• DOI för Elastic properties of body-centered cubic iron in Earth's inner core
• Ladda ner fulltext (pdf) av Elastic properties of body-centered cubic iron in Earth's inner core

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

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

2023

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