82 citations · 227 across the 14 of their papers we have counts for
14 papers
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…
Superhydrides on the way to ambient pressure: weak localization and persistent X-ray photoconductivity in BaSiH
Dmitrii V. Semenok, Di Zhou, Sven Luther +15
Reducing the stabilization pressure of superhydrides represents one of the most important challenges in hydrogen-saturated compound chemistry. Moving in this direction, we studied…
Inverse Isotope Effect in the Ternary Perovskite Hydride SrPdH/D: A Signature of Quantum Zero-Point Fluctuations
Wencheng Lu, Mihir Sahoo, Roman Lucrezi +9
Guided by first-principles calculations, we demonstrate superconductivity in the ternary perovskite hydride SrPdH, synthesized at low pressure. Structural characterization…
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…
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, i…
IsoME: Streamlining High-Precision Eliashberg Calculations
Eva Kogler, Dominik Spath, Roman Lucrezi +5
This paper introduces the Julia package IsoME, an easy-to-use yet accurate and robust computational tool designed to calculate superconducting properties. Multiple levels of approx…
Nevanlinna Analytic Continuation for Migdal-Eliashberg Theory
D. M. Khodachenko, R. Lucrezi, P. N. Ferreira +2
In this work, we present a method to reconstruct real-frequency properties from analytically continued causal Green's functions within the framework of Migdal-Eliashberg (ME) theor…
Ab initio modeling of superconducting alloys
Pedro N. Ferreira, Roman Lucrezi, Ivan Guilhon +4
Designing new, technologically relevant superconductors has long been at the forefront of solid-state physics and chemistry research. However, developing efficient approaches for m…
Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
Roman Lucrezi, Pedro P. Ferreira, Samad Hajinazar +4
Migdal-Eliashberg theory is one of the state-of-the-art methods for describing conventional superconductors from first principles. However, widely used implementations assume a con…
Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
Roman Lucrezi, Pedro P. Ferreira, Markus Aichhorn +1
In this work, we resolve conflicting experimental and theoretical findings related to the dynamical stability and superconducting properties of -LuH, which was…
Quantum lattice dynamics and their importance in ternary superhydride clathrates
Roman Lucrezi, Eva Kogler, Simone Di Cataldo +3
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the…
In-silico synthesis of lowest-pressure high- ternary superhydrides
Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden +2
We report the theoretical prediction of two high-performing hydride superconductors BaSiH and SrSiH. They are thermodynamically stable above pressures of and $174\,\t…
Superconductivity and strong anharmonicity in novel Nb-S phases
Roman Lucrezi, Christoph Heil
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using evolutionary crystal structure prediction. We find seve…
Non-equilibrium Green's functions and their relation to the negative differential conductance in the interacting resonant level model
Max E. Sorantin, Wolfgang von der Linden, Roman Lucrezi +1
We evaluate the non-equilibrium single particle Green's functions in the steady state of the interacting resonant level model (IRLM) under the effect of an applied bias voltage. Em…