#ab initio calculations
4 papers · 1 filter
Ab initio lattice calculation of nuclear magnetic dipole moments with systematic error quantifications
Teng Wang, Serdar Elhatisari, Xu Feng +3
The paper presents the first systematic ab initio lattice effective field theory calculation of nuclear magnetic dipole moments for light nuclei and aluminum isotopes, including de…
Bond-Length-Driven Magnetic Transition in Quasi-One-Dimensional CrSb (=S, Se)
Kang Lee, Hong-Suk Choi, K. -W. Lee
The authors use ab initio calculations to show that the magnetic order in quasi‑one‑dimensional CrSbX₃ (X = S, Se) is controlled by the Cr–Cr bond length, with a transition from an…
Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study
Prajna Jalagam, Zhigang Wu, John Lawson +1
The paper introduces a simple ab‑initio method to calculate magnetic contributions to alloy free energies and validates it on the Co‑Ni binary, accurately reproducing FCC‑HCP phase…
Ground and excited potential energy surfaces for CaF+Ca interactions and isotope exchange reactions
Dibyendu Sardar, John L. Bohn
The paper computes ground‑ and excited‑state potential energy surfaces for the CaF + Ca system using high‑level ab initio methods to elucidate atom‑exchange reaction pathways.