Publications (21)
Lattice dynamics of the heavy fermion compound URuSi
J. Buhot, M. A. Méasson, Y. Gallais +14
We report a comprehensive investigation of the lattice dynamics of URuSi as a function of temperature using Raman scattering, optical conductivity and inelastic neutron sca…
Long-range magnetic order in CePdAl enabled by orthorhombic deformation
M. Stekiel, P. Äermák, C. Franz +13
We investigate the effect of structural deformation on the magnetic properties of orthorhombic CePdAl in relation to its tetragonal polymorph. Utilizing x-ray and neutron diffr…
VelCrys: Interactive web-based application to compute acoustic wave velocity in crystals and its magnetic corrections
P. Nieves, I. Korniienko, A. Fraile +3
We present VelCrys, a web-based interactive tool, that allows to perform further post-processing of the elastic tensor in order to compute and plot the group velocity of the acoust…
Atomistic simulations of magnetoelastic effects on sound velocity
P. Nieves, J. Tranchida, S. Nikolov +2
In this work, we leverage atomistic spin-lattice simulations to examine how magnetic interactions impact the propagation of sound waves through a ferromagnetic material. To achieve…
MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach
P. Nieves, S. Arapan, S. H. Zhang +3
In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automate…
Quadratic X-ray magneto-optical effect in reflection at the M-edges of 3d transition metals
S. Valencia, A. Kleibert, A. Gaupp +5
We have observed a quadratic x-ray magneto-optical effect in near-normal incidence reflection at the M-edges of iron. The effect appears as the magnetically induced rotation of ca.…
Influence of grain morphology and orientation on saturation magnetostriction of polycrystalline Terfenol-D
P. Nieves, D. Legut
In this work we computationally study the effect of microstructure on saturation magnetostriction of Terfenol-D (TbDyFe) by means of Finite Element Method.…
Trimeron-phonon coupling in magnetite
P. Piekarz, D. Legut, E. Baldini +11
Using density functional theory, we study the lattice dynamical properties of magnetite (FeO) in the high-temperature cubic and low-temperature monoclinic phases. The calcu…
Intermediate-valence behavior in U2Rh2Sb
D. Legut, M. Krnel, P. Koželj +9
Intermediate-valence behavior is sometimes observed in lanthanide-based materials containing Ce, Yb, Sm or Eu. However, the number of actinide-based systems that exhibit this type…
Ab initio theory of electron-phonon mediated ultrafast spin relaxation of laser-excited hot electrons in transition-metal ferromagnets
K. Carva, M. Battiato, D. Legut +1
We report a computational theoretical investigation of electron spin-flip scattering induced by the electron-phonon interaction in the transition-metal ferromagnets bcc Fe, fcc Co…
Stability of graphene hyperbolic pseudospheres under harsh conditions
T. P. C. Klaver, R. Gabbrielli, V. Tynianska +2
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudosphere…
Automated calculations of exchange magnetostriction
P. Nieves, S. Arapan, S. H. Zhang +3
We present a methodology based on deformations of the unit cell that allows to compute the isotropic magnetoelastic constants, isotropic magnetostrictive coefficients and spontaneo…
Optical control of 4f orbital state in rare-earth metals
N. Thielemann-Kühn, T. Amrhein, W. Bronsch +28
A change of orbital state alters the coupling between ions and their surroundings drastically. Orbital excitations are hence key to understand and control interaction of ions. Rare…
First-principles calculations of the spontaneous volume magnetostriction based on the magnetoelastic energy
P. Nieves, S. Arapan, D. Legut
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes u…
Mössbauer studies of spin- and charge-modulations in BaFe2(As1-xPx)2
K. Komedera, J. Gatlik, A. Blachowski +4
The BaFe2(As1-xPx)2 compounds with x = 0 (parent), x = 0.10 (under-doped), x = 0.31, 0.33, 0.53 (superconductors with Tc = 27.3 K, 27.6 K, 13.9 K, respectively) and x = 0.70, 0.77…
Complex Magnetic Behavior of the Ce sawtooth chains in CeRhSn
P. Opletal, J. FikáÄek, E. Duverger-Nédellec +8
Conflicting reports exist on the ground state of the intermetallic compound CeRhSn. This can be rooted in the sawtooth-like arrangement of two inequivalent Ce sites in the unit…
PNADIS: An automated Peierls-Nabarro Analyzer for DISlocation core structure and slip resistance
S. H. Zhang, D. Legut, R. F. Zhang
Dislocation is one of the most critical and fundamental crystal defects that dominate the mechanical behavior of crystalline solids, however, a quantitative determination of its ch…
Spin-lattice model for cubic crystals
P. Nieves, J. Tranchida, S. Arapan +1
We present a methodology based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orb…
MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties
P. Nieves, S. Arapan, S. H. Zhang +3
MAELAS is a computer program for the calculation of magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way…
Photoemission signature of momentum-dependent hybridization in CeCoIn
R. Kurleto, M. Fidrysiak, L. Nicolaï +14
Hybridization between electrons and conduction bands (- hybridization) is a driving force for many unusual phenomena. To provide insight into it, systematic studies of Ce…
Influence of laser-excited electron distributions on the x-ray magnetic circular dichroism spectra: Implications for femtosecond demagnetization in Ni
K. Carva, D. Legut, P. M. Oppeneer
In pump-probe experiments an intensive laser pulse creates non-equilibrium excited electron distributions in the first few hundred femtoseconds after the pulse. The influence of no…