PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

Scheie, Allen

doi:10.1107/s160057672001554x

PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

Journal Article · Mon Feb 01 00:00:00 EST 2021 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/s160057672001554x· OSTI ID:1770657

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division

PyCrystalField is a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian ab initio from a point charge model for any transition or rare earth ion in either the J basis or the LS basis, perform symmetry analysis to identify nonzero CEF parameters, calculate the energy spectrum and observables such as neutron spectrum and magnetization, and fit CEF Hamiltonians to any experimental data. Here, the theory, implementation and examples of its use are discussed.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1770657

Journal Information:: Journal of Applied Crystallography (Online), Journal Name: Journal of Applied Crystallography (Online) Journal Issue: 1 Vol. 54; ISSN 1600-5767

Publisher:: International Union of CrystallographyCopyright Statement

Country of Publication:: United States

Language:: English

References (16)

SIMPRE: A software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributions Baldoví, José J.; Cardona-Serra, Salvador; Clemente-Juan, Juan M. Journal of Computational Chemistry, Vol. 34, Issue 22 https://doi.org/10.1002/jcc.23341	journal	June 2013
Treating crystal field parameters in lower than cubic symmetries Walter, U. Journal of Physics and Chemistry of Solids, Vol. 45, Issue 4 https://doi.org/10.1016/0022-3697(84)90147-1	journal	January 1984
Wide-energy-range, high-resolution measurements of neutron pulse shapes of polyethylene moderators Ikeda, Susumu; Carpenter, John M. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 239, Issue 3 https://doi.org/10.1016/0168-9002(85)90033-6	journal	September 1985
Point-Charge Calculations of Energy Levels of Magnetic Ions in Crystalline Electric Fields Hutchings, Michael T. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60517-2	book	January 1964
Role of the electrostatic model in calculating rare-earth crystal-field parameters Edvardsson, Sverker; Klintenberg, Mattias Journal of Alloys and Compounds, Vol. 275-277 https://doi.org/10.1016/S0925-8388(98)00309-0	journal	July 1998
Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments Arnold, O.; Bilheux, J. C.; Borreguero, J. M. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764 https://doi.org/10.1016/j.nima.2014.07.029	journal	November 2014
Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods Koseki, Shiro; Matsunaga, Nikita; Asada, Toshio The Journal of Physical Chemistry A, Vol. 123, Issue 12 https://doi.org/10.1021/acs.jpca.8b09218	journal	February 2019
Theory of lanthanide crystal fields Newman, D. J. Advances in Physics, Vol. 20, Issue 84 https://doi.org/10.1080/00018737100101241	journal	March 1971
Paramagnetic resonance Bleaney, B.; Stevens, K. W. H. Reports on Progress in Physics, Vol. 16, Issue 1 https://doi.org/10.1088/0034-4885/16/1/304	journal	January 1953
Matrix Elements and Operator Equivalents Connected with the Magnetic Properties of Rare Earth Ions Stevens, K. W. H. Proceedings of the Physical Society. Section A, Vol. 65, Issue 3 https://doi.org/10.1088/0370-1298/65/3/308	journal	March 1952
Crystal-field Hamiltonian and anisotropy in KErSe 2 and CsErSe 2 Scheie, A.; Garlea, V. O.; Sanjeewa, L. D. Physical Review B, Vol. 101, Issue 14 https://doi.org/10.1103/PhysRevB.101.144432	journal	April 2020
Crystal Fields and the Effective-Point-Charge Model in the Rare-Earth Pnictides Birgeneau, R. J.; Bucher, E.; Maita, J. P. Physical Review B, Vol. 8, Issue 12 https://doi.org/10.1103/PhysRevB.8.5345	journal	December 1973
Crystal field levels and magnetic anisotropy in the kagome compounds Nd 3 Sb 3 Mg 2 O 14 , Nd 3 Sb 3 Zn 2 O 14 , and Pr 3 Sb 3 Mg 2 O 14 Scheie, A.; Sanders, M.; Krizan, J. Physical Review B, Vol. 98, Issue 13 https://doi.org/10.1103/PhysRevB.98.134401	journal	October 2018
N i 2 M o 3 O 8 : Complex antiferromagnetic order on a honeycomb lattice Morey, Jennifer R.; Scheie, Allen; Sheckelton, John P. Physical Review Materials, Vol. 3, Issue 1 https://doi.org/10.1103/PhysRevMaterials.3.014410	journal	January 2019
The crystallographic information file (CIF): a new standard archive file for crystallography Hall, S. R.; Allen, F. H.; Brown, I. D. Acta Crystallographica Section A Foundations of Crystallography, Vol. 47, Issue 6 https://doi.org/10.1107/S010876739101067X	journal	November 1991
Neutron Scattering in Condensed Matter Physics Furrer, Albert; Mesot, Joël; Strässle, Thierry Series on Neutron Techniques and Applications https://doi.org/10.1142/4870	book	May 2009

Cited By (1)

Beyond magnons in Nd2ScNbO7: An Ising pyrochlore antiferromagnet with all in all out order and random fields Scheie, A.; Sanders, M.; Qiu, Yiming arXiv https://doi.org/10.48550/arxiv.2102.13656	text	January 2021

Similar Records

CrysFieldExplorer: rapid optimization of the crystal field Hamiltonian

Journal Article · Thu Jul 27 20:00:00 EDT 2023 · Journal of Applied Crystallography (Online) · OSTI ID:2000396

Quantifying uncertainties in crystal electric field Hamiltonian fits to neutron data

Journal Article · Wed Mar 30 20:00:00 EDT 2022 · SciPost Physics Core · OSTI ID:1860431

Related Subjects

36 MATERIALS SCIENCE
crystal fields
neutron scattering
point charges
rare earths

PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

Citation Formats

References (16)

Cited By (1)

Similar Records

Related Subjects