Field-driven electronic and topological modulation in the Weyl semimetal NbP

Area of Science:

• Condensed Matter Physics
• Materials Science
• Quantum Chemistry

Background:

• Weyl semimetals like NbP possess unique electronic properties due to their nontrivial topology.
• Symmetry-protected nodes in NbP contribute to its remarkable electronic behavior.

Purpose of the Study:

• To investigate the effects of tensile strain and electric fields on the electronic bands and topological characteristics of NbP.
• To explore the potential of NbP in topological electronics and field-tunable quantum devices.

Main Methods:

• First-principles density functional theory (DFT) calculations.
• Model Hamiltonian approaches.
• Plane-wave pseudopotential framework with spin-orbit coupling.
• Maximally localized Wannier functions for analyzing Berry curvature, Fermi arcs, and node evolution.

Main Results:

• Tensile strain (4-8%) induces small band gaps (0.035-0.05 eV) and reduces carrier density in NbP.
• Electric fields (0.51-1.29 V/Å) cause slight band curvature shifts and open a tunable band gap (∼0.02 eV).
• Strain and electric fields lead to band reorganization and transitions toward switchable electronic phases.

Conclusions:

• NbP's electronic and topological properties are effectively modulated by tensile strain and electric fields.
• The controlled gap opening demonstrates NbP's suitability for topological electronics.
• NbP shows promise for applications in field-tunable quantum devices.