Publications

Recent Publications by CCP9 CoSeC staff:

• “CRYSTAL23: A program for computational solid state physics and chemistry”, J. Chem. Theory Comput. (2022), Alessandro Erba, Jacques K. Desmarais, Silvia Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J. Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara L. Marana, Jean-Pierre Flament, and Bernard Kirtman
  
• “Incommensurate ordering in CrB2”, J. Phys.: Condens. Matter, 34, 475801 (2022), A. Deak, J. Jackson, B. Nyari, and L. Szunyogh
• “Noncollinear magnetism in two-dimensional CrTe2“, J. Phys.: Condens. Matter, 34, 454001 (2022) , Nihad Abuawwad, M. dos Santos Dias, Hazem Abusara, and Samir Lounis 
• “Temperature-dependent micromagnetic model of the antiferromagnet ${\mathrm{Mn}}_2\mathrm{Au}$: A multiscale approach”, Phys. Rev. B 106, 094402 (2022), Joel Hirst, Unai Atxitia, Sergiu Ruta, J. Jackson, L. Petit, and Thomas Ostler
• “Analytic expressions for Hubbard models with arbitrary structures in programmable optical lattices”, Phys. Rev. A 104, 053321 (2021) , J. P. Hague, L. Petit, and C. MacCormick
• “Electronic structure and finite temperature magnetism of yttrium iron garnet”, Electron. Struct., 2, 044002 (2020), J. Barker, D. Pashov, and J. Jackson
• “Experimental and theoretical study of the correlated compound YbCdSn: Evidence for large magnetoresistance and mass enhancement”, Phys. Rev. B, 102, 235135 (2020), Antu Laha, P. Rambabu, V. Kanchana, L. Petit, Z. Szotek, and Z. Hossain
• “Questaal: Electronic structure for the future”, Psi-k Highlight of the Month #148 (2020), Dimitar Pashov, Swagata Acharya, J. Jackson, Brian Cunningham, Myrta Grüning, Mark van Schilfgaarde
• “First-order ferromagnetic transitions of lanthanide local moments in divalent compounds: An itinerant electron positive feedback mechanism and Fermi surface topological change”, Physical Review B 101, 174437 (2020), E. Mendive-Tapia, D. Paudyal , L. Petit, and J. B. Staunton
• “Spin waves in metallic iron and nickel measured by soft x-ray resonant inelastic scattering”, Physical Review B, 102, 064412 (2020), N. B. Brookes, D. Betto, K. Cao, Y. Lu, K. Kummer, and F. Giustino
• “Magnetic structure of selected Gd intermetallic alloys from first principles”, Phys. Rev. B 101, 014409, 2020, L. Petit, Z. Szotek, D. Paudyal, A. Biswas, Y. Mudryk, V. K. Pecharsky, and J. B. Staunton
  
• “Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique”, Comput. Phys. Comm. 249, 107065, (2020), D.Pashov, S. Acharya, W. R.L. Lambrecht, J. Jackson, K. D. Belashchenko, A. Chantis, F. Jamet and M. van Schilfgaarde
• “Magnetic excitations in non-collinear antiferromagnetic Weyl semimetal Mn₃Sn”, npj Quant. Mater. 3, 63 (2018), P. Park, J. Oh, K. Uhlířová, J. Jackson, A. Deák, L. Szunyogh, K. H. Lee, H. Cho, H. L. Kim, H. C. Walker, D. Adroja, V. Sechovský & J. -G Park
• “Calculating the Magnetic Anisotropy of Rare-Earth–Transition-Metal Ferrimagnets”, Phys. Rev. Lett. 120, 097202 (2018), Christopher E. Patrick, Santosh Kumar, Geetha Balakrishnan, Rachel S. Edwards, Martin R. Lees, L. Petit, and Julie B. Staunton.
• “Rare-earth/transition-metal magnetic interactions in pristine and (Ni,Fe)-doped YCo5 and GdCo5”, Phys. Rev. Mat. 1, 02411 (2017), Christopher E. Patrick,  Santosh Kumar,  Geetha Balakrishnan, Rachel S. Edwards, Martin R. Lees, Eduardo Mendive-Tapia, L. Petit, and Julie B. Staunton.