Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …

Equilibrium inter-mineral Mg isotope fractionation factors (10 3 lnα) are key to using Mg
isotopes to investigate high-temperature geochemical processes. First-principles …

The composition of the lower mantle—comprising 56% of Earth's volume—remains poorly
constrained. Among the major elements, Mg/Si ratios ranging from∼ 0.9–1.1, such as in …

We present in full detail a newly developed formalism enabling density functional
perturbation theory (DFPT) calculations from a DFT+ U ground state. The implementation …

The 660-kilometre seismic discontinuity is the boundary between the Earth's lower mantle
and transition zone and is commonly interpreted as being due to the dissociation of …

Seismic heterogeneities detected in the lower mantle were proposed to be related to
subducted oceanic crust. However, the velocity and density of subducted oceanic crust at …

The elasticity of minerals at high temperature and pressure (PT) is critical for constraining
the composition and temperature of the Earth's interior and understand better the deep water …

Strong waveform complexities, including multipathing of the S diffracted phase and rapid
changes in differential ScS‐S times, are observed for multiple deep Fiji earthquakes …

The compositional and thermal state of Earth's mantle provides critical constraints on the
origin, evolution, and dynamics of Earth. However, the chemical composition and thermal …

Subduction zones transport water into Earth's deep interior through slab subduction.
Serpentine minerals, the primary hydration product of ultramafic peridotite, are abundant in …