Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

The discovery and control of new phases of matter is a central endeavour in materials
research. The emergence of atomically thin 2D materials, such as transition-metal …

In the ever-increasing energy demand scenario, the development of novel photovoltaic (PV)
technologies is considered to be one of the key solutions to fulfil the energy request. In this …

Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the
periodicity of crystals allows for the excitation of propagating vibrational waves that carry …

Hybrid organic–inorganic halide perovskites with the prototype material of CH3NH3PbI3
have recently attracted intense interest as low-cost and high-performance photovoltaic …

The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact
the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main …

Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …

We present an ab initio framework to calculate anharmonic phonon frequency and phonon
lifetime that is applicable to severely anharmonic systems. We employ self-consistent …