Related papers: First-principles calculations of the spontaneous v…
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…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
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…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
We present a first-principles approach for the computation of the magnetic Gibbs free energy of materials using magnetically constrained supercell calculations. Our approach is based on an adiabatic approximation of slowly varying local…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
La(Fe$_x$Si$_{1-x}$)$_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis.…
A method is proposed for investigating the spontaneous magnetization, the spontaneous volume magnetostriction, and their relationship in disordered face-centered-cubic Fe$_{0.72}$Pt$_{0.28}$ and Fe$_{0.65}$Ni$_{0.35}$ in the temperature…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
We investigate the origin of the volume change and magnetoelastic interaction observed at the magnetic first-order transition in the magnetocaloric system La(Fe$_{1-x}$Si$_x$)$_{13}$ by means of first-principles calculations combined with…
First-principles calculations are performed to investigate f magnetism in A$_2$Ti$_2$O$_7$ (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and the relativistic spin orbit correction is applied for more…
Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…
We calculated the magnetic anisotropy constant Ku of MnBi using a first principles approach, and obtained a negative Ku in agreeable with experimental results. Furthermore, we also found a band filling dependence indicating that a slight…
The link between the metamagnetic transition and novel spin-triplet superconductivity of UTe$_2$ was discussed thermodynamically through magnetostriction measurements in a pulsed-magnetic field. We revealed a discontinuous magnetostriction…
We present a comprehensive x-ray scattering study of spontaneous magnetostriction in hexagonal MnTe, an antiferromagnetic semiconductor with a Neel temperature of $T_{\mathrm{N}} = 307$ K. We observe the largest spontaneous magnetovolume…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
We present calculations of magnetostriction constants for the spinel ferrites CoFe2O4 and NiFe2O4 using density functional theory within the GGA+U approach. Special emphasis is devoted to the influence of different possible cation…