Advanced modeling of materials with PAOFLOW 2.0: New features and software design (open access)

Advanced modeling of materials with PAOFLOW 2.0: New features and software design

This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.
Date: September 2, 2021
Creator: Cesaroli, Frank T.; Supka, Andrew; Jayaraj, Anooja; Costa, Marcio; Siloi, Ilaria; Sławińska, Jagoda et al.
System: The UNT Digital Library
Cysne et al. Reply (open access)

Cysne et al. Reply

This article is a response to a comment on the authors' original article "Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides." The authors' response concludes that they do not believe the main points of the original Letter are affected by the Comment.
Date: October 1, 2021
Creator: Cysne, Tarik P.; Costa, Marcio; Canonico, Luis M.; Buongiorno Nardelli, Marco; Muniz, R. B. & Rappoport, Tatiana G.
System: The UNT Digital Library
Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature (open access)

Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature

This article shows a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling. The model demonstrates how a non-zero bulk midgap spin Hall conductivity (SHC) emerges within the HOTI phase. This work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.
Date: April 12, 2021
Creator: Costa, Marcio; Mera Acosta, Carlos; Padilha, Antonio C.M.; Cerasoli, Frank T.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
System: The UNT Digital Library
Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides (open access)

Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides

This article shows that a bilayer of 2H-MoS₂ is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. The results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials.
Date: February 5, 2021
Creator: Cysne, Tarik P.; Costa, Marcio; Canonico, Luis M.; Buongiorno Nardelli, Marco; Muniz, R. B. & Rappoport, Tatiana G.
System: The UNT Digital Library