9 papers
Ab initio thermodynamic statistical modeling of the miscibility gap and the metal-insulator phase transition in SrTiVO
Luka Wibmer, Chiara Ostendorf, Dominik Spath +3
The substitutional alloy SrTiVO interpolates between the band insulator SrTiO and the correlated metal SrVO, exhibiting a composition-driven metal--insulato…
Anharmonic lattice dynamics and superconductivity in strained bulk and surface niobium
Mihir Ranjan Sahoo, Roman Lucrezi, Pedro Nunes Ferreira +5
Using first-principles calculations, we investigate how homogeneous strain and crystallographic surface orientation modify the vibrational and superconducting properties of niobium…
First-principles evidence for conventional superconductivity in a quasicrystal approximant
Pedro N. Ferreira, Roman Lucrezi, Sangmin Lee +7
Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments…
Fast Real-Axis Eliashberg Calculations: Full-bandwidth solutions beyond the constant density of states approximation
Alejandro Simon, James Shi, Dominik Spath +10
Experimentally relevant signatures of superconductivity require access to real-frequency quantities, such as the spectral functions, optical response, and transport properties, yet…
Ultrafast dynamics and light-induced superconductivity from first principles
Alejandro Simon, James Shi, Eva Kogler +9
Experiments on superconducting materials have unveiled unique emergent properties when they are driven far from equilibrium. However, a quantitative first-principles treatment that…
Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
Eva Kogler, Mihir R. Sahoo, Chia-Nien Tsai +10
Niobium nitride (NbN) is renowned for its exceptional mechanical, electronic, magnetic, and superconducting properties. The ideal 1:1 stoichiometric -NbN cubic phase, however,…