The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional
transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity …

Defects determine many important properties and applications of materials, ranging from
do** in semiconductors, to conductivity in mixed ionic–electronic conductors used in …

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

Efficient electrocatalysts for the oxygen evolution reaction (OER) are paramount to the
development of electrochemical devices for clean energy and fuel conversion. However, the …

Halide perovskite semiconductors and solar cells respond to electric fields in a way that
varies across time and length scales. We discuss the microscopic processes that give rise to …

Two-dimensional (2D) ferromagnetic semiconductors (FMSs) hold exciting and promising
potential for application in spintronic devices at the nanoscale. Currently, most 2D FMSs are …

Polyhydrides are a novel class of superconducting materials with extremely high critical
parameters, which is very promising for sensor applications. On the other hand, a complete …

In this Chapter we review the physical basis of the modern theory of polarization,
emphasizing how the polarization can be defined in terms of the accumulated adiabatic flow …

Electronic and optical properties of materials are affected by atomic motion through the
electron–phonon interaction: not only band gaps change with temperature, but even at …

Phonon hydrodynamics is an effective macroscopic method to study heat transport in
dielectric solid and semiconductor. It has a clear and intuitive physical picture, transforming …