4 papers
PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials
Anooja Jayaraj, Sergio Alvarruiz, Mia Falatko +10
High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally…
Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases
M. Díaz-Choque, C. F. Schuch, L. T. F. Eleno
This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the…
Substitution modulated transition from semimetal to superconductor in ZrTeSe with coexistence of nontrivial electronic topology
V. M. Fim, C. F. Schuch, L. R. de Faria +5
This study explores the emergence of superconductivity in high-quality ZrTeSe crystals, grown via the isothermal chemical vapor transport (ICVT) technique. Resistive, s…
Superconductivity and electronic structure evolution in the enforced semimetal Fe-doped ZrTe
L. M. Ishikura, C. F. Schuch, A. Faé Rabello +6
ZrTe is an outstanding layered semimetal due to the topologically nontrivial electronic structure. In this work, we present an investigation of the electronic evolution of ZrTe…