From the 1 of 156 linked papers with an AI index.
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Superconductivity from doping boron icosahedra
Matteo Calandra, Nathalie Vast, Francesco Mauri
We propose a new route to achieve the superconducting state in Boron-rich solids, the hole doping of B icosahedra. For this purpose we consider a prototype metallic phase of…
High-order density-matrix perturbation theory
Michele Lazzeri, Francesco Mauri
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to prev…
Anharmonic phonon frequency shift in MgB2
Michele Lazzeri, Matteo Calandra, Francesco Mauri
We compute the anharmonic shift of the phonon frequencies in MgB2, using density functional theory. We explicitly take into account the scattering between different phonon modes at…
Nonlocal pseudopotentials and magnetic fields
Chris J. Pickard, Francesco Mauri
We show how to describe the coupling of electrons to non-uniform magnetic fields in the framework of the widely used norm-conserving pseudopotential appro ximation for electronic s…