Chemical bonding and Born charge in 1T-HfS2

Loading...
Thumbnail Image
Statistics
View Statistics

Keywords

Collection period

2020-06-01
2020-12-31

Date completed

2020-12-31

Date updated

Time period coverage

Geographic coverage

Source information

Journal Title

Journal ISSN

Volume Title

Title

Chemical bonding and Born charge in 1T-HfS2

Published Date

2021-04-09

Group

Author Contact

Li, Shutong
li000269@umn.edu

Type

Dataset
Programming Software Code
Simulation Data

Abstract

We combine infrared absorption and Raman scattering spectroscopies to explore the properties of 1T-HfS2- a heavy transition metal chalcogenide with strong spin-orbit coupling due to incorporation of the 5d center. We employ the LO-TO splitting of the Eu mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to reveal the Born effective charge. We find ZB*= 5.33e, in excellent agreement with complementary first principles calculations. In addition to resolving controversy over the nature of chemical bonding in this system, we decompose the Born charge into polarizability and local (ionic) charge. We find α= 5.07 Å3 and Z*= 5.19e, respectively. In order to understand how ZB* relates to the nominal 4+ charge of the Hf center, we decompose the theoretical Born effective charge into band-by-band contributions, and find that polar displacement-induced charge transfer from sulfur p to hafnium d orbitals is responsible for the enhancement of Born charge. 1T-HfS2 is thus an ionic crystal with strong and dynamic covalent effects.

Description

Two main parts of simulations are included in this dataset: 1. Density functional theory: the input and output for Vienna Ab-initio Simulation Package (VASP) used in this publication, which include: POSCAR: Crystal structure files. INCAR: Input parameters. KPOINTS: Input parameters (for k-mesh). VASPRUN.XML: A formatted output. 2. Wannier function: the input and output for Wannier90, which includes: wannier90.win: Input parameters. wannier90.wout: A formatted output.

Referenced by

Neal, S.N., Li, S., Birol, T. et al. Chemical bonding and Born charge in 1T-HfS2. npj 2D Mater Appl 5, 45 (2021).
https://doi.org/10.1038/s41699-021-00226-z

Related to

Replaces

Publisher

Funding information

The work at the University of Minnesota is supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award Number DMR-2011401.

item.page.sponsorshipfunderid

item.page.sponsorshipfundingagency

item.page.sponsorshipgrant

Previously Published Citation

Suggested citation

Neal, Sabine N; Li, Shutong; Birol, Turan; Musfeldt, Janice L. (2021). Chemical bonding and Born charge in 1T-HfS2. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/jyp2-qd29.
View/Download file
File View/OpenDescriptionSize
band.rarSimulation for band structure165.44 KB
born.rarSimulation for born effective charge33.39 KB
wannier.rarSimulation for wannier functions3.78 MB
README.mdRead me file429 B
Readme_219256.txtReadme (extended version with metadata)2.81 KB

Content distributed via the University Digital Conservancy may be subject to additional license and use restrictions applied by the depositor. By using these files, users agree to the Terms of Use. Materials in the UDC may contain content that is disturbing and/or harmful. For more information, please see our statement on harmful content in digital repositories.