Ab initio methods and energy materials

Johan Klarbring, Utkarsh Singh, Sergey Simak, Igor Abrikosov (2023) Electronic structure of the magnetic halide double perovskites Cs-2(Ag, Na)FeCl6 from first principles Physical Review Materials, Vol. 7, Article 044605

Davide Sangiovanni, Ricardo Faccio, Gueorgui Kostov Gueorguiev, Anelia Kakanakova-Gueorguieva (2023) Correction: Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface (vol 25, pg 829, 2023) Physical Chemistry, Chemical Physics - PCCP, Vol. 25, p. 5887-5887

Dominique Laniel, Florian Trybel, Yuqing Yin, Timofey Fedotenko, Saiana Khandarkhaeva, Andrey Aslandukov, Georgios Aprilis, Alexei I. Abrikosov, Talha Bin Masood, Carlotta Giacobbe, Eleanor Lawrence Bright, Konstantin Glazyrin, Michael Hanfland, Jonathan Wright, Ingrid Hotz, Igor A. Abrikosov, Leonid Dubrovinsky, Natalia Doubrovinckaia (2023) Aromatic hexazine [N6]4− anion featured in the complex structure of the high-pressure potassium nitrogen compound K9N56 Nature Chemistry

Bin Zhang, Johan Klarbring, Fuxiang Ji, Sergey Simak, Igor Abrikosov, Feng Gao, Galyna Rudko, Weimin Chen, Irina Buyanova (2023) Lattice Dynamics and Electron-Phonon Coupling in Double Perovskite Cs2NaFeCl6 The Journal of Physical Chemistry C, Vol. 127, p. 1908-1916

Janella Salamania, Katherine Calamba Kwick, Davide Giuseppe Sangiovanni, Ferenc Tasnadi, Igor A. Abrikosov, Lina Rogström, Lars Johnson, Magnus Odén (2023) High-resolution STEM investigation of the role of dislocations during decomposition of Ti1-xAlxNy Scripta Materialia, Vol. 229, Article 115366

Henrik Levämäki, Florian Bock, Davide Sangiovanni, Lars J. S. Johnson, Ferenc Tasnadi, Rickard Armiento, Igor Abrikosov (2023) HADB: A materials-property database for hard-coating alloys Thin Solid Films, Vol. 766, Article 139627

Davide Gambino, Johan Klarbring, Björn Alling (2023) Phase stability of Fe from first principles: Atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration Physical Review B, Vol. 107, Article 014102

Thomas Meier, Dominique Laniel, Florian Trybel (2023) Direct hydrogen quantification in high-pressure metal hydrides Matter and Radiation at Extremes, Vol. 8, Article 018401

Davide Sangiovanni, Ricardo Faccio, Gueorgui Kostov Gueorguiev, Anelia Kakanakova-Gueorguieva (2022) Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface Physical Chemistry, Chemical Physics - PCCP, Vol. 25, p. 829-837

Janella Salamania, Davide Giuseppe Sangiovanni, A. Kraych, K.M. Calamba Kwick, I.C. Schramm, L.J.S. Johnson, Robert Boyd, Babak Bakhit, Tun-Wei Hsu, M. Mrovec, Lina Rogström, Ferenc Tasnadi, Igor A. Abrikosov, Magnus Odén (2022) Elucidating dislocation core structures in titanium nitride through high-resolution imaging and atomistic simulations Materials & design, Vol. 224, Article 111327