Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

The presence of spin-orbit coupling or noncollinear magnetic spin states can have dramatic
effects on the ground-state and spectral properties of materials, in particular on the band …

We show that in noncollinear magnetic molecules, nonadiabatic (dynamical) effects due to
the electron-vibron coupling are time-reversal symmetry breaking interactions for the …

The magnetic, noncollinear parametrization of Dudarev's DFT+ U method is generalized to
fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT+ U total …

Structurally similar transition metal systems can have widely differing magnetic properties. A
prime example of this is found for bilayers on Ir (111), where the Pd/Fe/Ir (111) ground state …

Spin excitations play a fundamental role in understanding magnetic properties of materials,
and have significant technological implications for magnonic devices. However, accurately …

MnBi is remarkable for having a magnetocrystalline anisotropy (MCA) that increases with
temperature. This unusual behavior has been attributed to the thermal expansion of the …

Using a first-principles fully relativistic scheme based on ultrasoft pseudopotentials and
density functional perturbation theory, we study the magnetocrystalline anisotropy free …

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding
many properties of solids. Density functional theory provides a state-of-the-art computational …

In this work, based on first-principles calculations and Boltzmann transport theory, we have
investigated the structural, electronic, mechanical, and thermoelectric properties of\(\hbox …