arXiv subjects

A. P. Kądzielawa

Publications and source records attributed to A. P. Kądzielawa.

4 recordsLinked to original sources

arXiv2023

Automated calculations of exchange magnetostriction

We present a methodology based on deformations of the unit cell that allows to compute the isotropic magnetoelastic constants, isotropic magnetostrictive coefficients and spontaneous volume magnetostriction associated to the exchange magnetostriction. This method is implemented in the python package MAELAS (v3.0), so that it can be used to obtain these quantities by first-principles calculations and classical spin-lattice models in an automated way. We show that the required reference state to obtain the spontaneous volume magnetostriction combines the equilibrium volume of the paramagnetic state and magnetic order of the ground state. We identify an error in the theoretical expression of the isotropic magnetostrictive coefficient $λ^{α1,0}$ for uniaxial crystals given in previous publications, which is corrected in this work. The presented computational tool may be helpful to provide a better understanding and characterization of the relationship between the exchange interaction and magnetoelasticity.

cond-mat.mtrl-sci↗

arXiv2021

MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties

MAELAS is a computer program for the calculation of magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way. The method originally implemented in version 1.0 of MAELAS was based on the length optimization of the unit cell, proposed by Wu and Freeman, to calculate the anisotropic magnetostrictive coefficients. We present here a revised and updated version (v2.0) of MAELAS, where we added a new methodology to compute anisotropic magnetoelastic constants from a linear fitting of the energy versus applied strain. We analyze and compare the accuracy of both methods showing that the new approach is more reliable and robust than the one implemented in version 1.0, especially for non-cubic crystal symmetries. This analysis also help us to find that the accuracy of the method implemented in version 1.0 could be improved by using deformation gradients derived from the equilibrium magnetoelastic strain tensor, as well as potential future alternative methods like the strain optimization method. Additionally, we clarify the role of the demagnetized state in the fractional change in length, and derive the expression for saturation magnetostriction for polycrystals with trigonal, tetragonal and orthorhombic crystal symmetry. In this new version, we also fix some issues related to trigonal crystal symmetry found in version 1.0.

cond-mat.mtrl-sci↗

arXiv2021

Photoemission signature of momentum-dependent hybridization in CeCoIn$_5$

Hybridization between $f$ electrons and conduction bands ($c$-$f$ hybridization) is a driving force for many unusual phenomena. To provide insight into it, systematic studies of CeCoIn$_5$ heavy fermion superconductor have been performed by angle-resolved photoemission spectroscopy (ARPES) in a large angular range at temperature of $T=6$ K. The used photon energy of 122 eV corresponds to Ce $4d$-$4f$ resonance. Calculations carried out with relativistic multiple scattering Korringa-Kohn-Rostoker method and one-step model of photoemission yielded realistic simulation of the ARPES spectra indicating that Ce-In surface termination prevails. Surface states, which have been identified in the calculations, contribute significantly to the spectra. Effects of the hybridization strongly depend on wave vector. They include a dispersion of heavy electrons and bands gaining $f$-electron character when approaching Fermi energy. We have also observed a considerable variation of $f$-electron spectral weight at $E_F$, which is normally determined by both matrix element effects and wave vector dependent $c$-$f$ hybridization. Fermi surface scans covering a few Brillouin zones revealed large matrix element effects. A symmetrization of experimental Fermi surface, which reduces matrix element contribution, yielded a specific variation of $4f$-electron enhanced spectral intensity at $E_F$ around $\barΓ$ and $\bar{M}$ points. Tight-binding approximation calculations for Ce-In plane provided the same universal distribution of $4f$-electron density for a range of values of the parameters used in the model.

cond-mat.str-el↗

arXiv2021

MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The program is based on the length optimization of the unit cell proposed by Wu and Freeman to calculate the magnetostrictive coefficients for cubic crystals. In addition to cubic crystals, this method is also implemented and generalized for other types of crystals that may be of interest in the study of magnetostrictive materials. As a benchmark, some tests are shown for well-known magnetic materials.

cond-mat.mtrl-sci↗