Exploring functionalized Zr$_2$N and Sc$_2$N MXenes as superconducting candidates with $\textit{ab initio}$ calculations

Alpin N. Tatan; Osamu Sugino

doi:10.1103/l5cz-4s24

paper

Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations

arXiv:2409.12052 · doi:10.1103/l5cz-4s24

Abstract

We study new superconductor candidates in functionalized MXenes Zr $_{2}$ NS $_{2}$ , Zr $_{2}$ NCl $_{2}$ , and Sc $_{2}$ NCl $_{2}$ with $ab initio$ calculations based on density functional theory for superconductors (SCDFT). The superconducting transition temperature $(T_{c})$ at ambient pressure is predicted to reach 9.48 K (Zr $_{2}$ NS $_{2}$ ), with potential further improvements under applied strain. We note that the changes in the profiles of superconducting gap $(Δ)$ and electron-phonon coupling $(λ)$ across the Fermi surface may be influenced by their modified electronic bandstructure components.

10 pages, 7 figures. Corrections and improvements are made

References in corpus (24)

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Advanced capabilities for materials modelling with Quantum ESPRESSO
Electronic properties and applications of MXenes: a theoretical review
Direct synthesis and chemical vapor deposition of 2D carbide and nitride MXenes
Progress and perspectives on the electron-doped cuprates
Anisotropic Migdal-Eliashberg theory using Wannier functions
Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
Ab-initio theory of superconductivity - II: Applications to elemental metals
Improved tetrahedron method for the Brillouin-zone integration applicable to response functions
Nanoscale Phase Separation in Colossal Magnetoresistance Materials: A Lesson for the Cuprates?
Landscape of competing stripe and magnetic phases in cuprates
$f$ -electron and magnetic ordering effects in nickelates LaNiO $_{2}$ and NdNiO $_{2}$ : remarkable role of the cuprate-like $3 d_{x^{2} - y^{2}}$ band
Benchmark of density functional theory for superconductors in elemental materials
High-temperature Superconductivity in Layered Nitrides β-Li $_{x}$ MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors
Superconducting pairing mediated by spin-fluctuations from first principles
Role of surface functional groups to superconductivity in Nb $_{2}$ C-MXene: Experiments and density functional theory calculations
Anisotropic superconducting gaps in YNi $_{2}$ B $_{2}$ C: A first-principles investigation
Superconductivity in functionalized niobium-carbide MXenes
Ab initio description of the Bi $_{2}$ Sr $_{2}$ CaCu $_{2}$ O $_{8 + δ}$ electronic structure
Effect of spin fluctuations on superconductivity in V and Nb: a first-principles study
Plasmon effect on the Coulomb pseudopotential $μ^{*}$ in the McMillan equation
First-principles electronic structure investigation of HgBa $_{2}$ Ca $_{n - 1}$ Cu $_{n}$ O $_{2 n + 2 + x}$ with the SCAN density functional
Magnetic phases of electron-doped infinite-layer Sr $_{1 - x}$ La $_{x}$ CuO $_{2}$ from first-principles density functional calculations

Exploring functionalized Zr2​N and Sc2​N MXenes as superconducting candidates with ab initio calculations

Abstract

References in corpus (24)

Exploring functionalized Zr $_{2}$ N and Sc $_{2}$ N MXenes as superconducting candidates with $ab initio$ calculations