Chemical bonding and Born charge in 1T-HfS2
Abstract We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS2. We employ the LO–TO splitting of the E u vibrational mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to r...
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Nature Portfolio
2021
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oai:doaj.org-article:0a3e7a6b9ceb43ca8c5ddb86bc3ed30f2021-12-02T15:51:00ZChemical bonding and Born charge in 1T-HfS210.1038/s41699-021-00226-z2397-7132https://doaj.org/article/0a3e7a6b9ceb43ca8c5ddb86bc3ed30f2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41699-021-00226-zhttps://doaj.org/toc/2397-7132Abstract We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS2. We employ the LO–TO splitting of the E u vibrational mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to reveal the Born effective charge. We find $${Z}_{{\rm{B}}}^{* }$$ Z B * = 5.3e, in excellent agreement with complementary first-principles calculations. In addition to resolving the controversy over the nature of chemical bonding in this system, we decompose Born charge into polarizability and local charge. We find α = 5.07 Å3 and Z * = 5.2e, respectively. Polar displacement-induced charge transfer from sulfur p to hafnium d is responsible for the enhanced Born charge compared to the nominal 4+ in hafnium. 1T-HfS2 is thus an ionic crystal with strong and dynamic covalent effects. Taken together, our work places the vibrational properties of 1T-HfS2 on a firm foundation and opens the door to understanding the properties of tubes and sheets.S. N. NealS. LiT. BirolJ. L. MusfeldtNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ChemistryQD1-999ENnpj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-8 (2021) |
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DOAJ |
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DOAJ |
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EN |
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Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999 |
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Materials of engineering and construction. Mechanics of materials TA401-492 Chemistry QD1-999 S. N. Neal S. Li T. Birol J. L. Musfeldt Chemical bonding and Born charge in 1T-HfS2 |
| description |
Abstract We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS2. We employ the LO–TO splitting of the E u vibrational mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to reveal the Born effective charge. We find $${Z}_{{\rm{B}}}^{* }$$ Z B * = 5.3e, in excellent agreement with complementary first-principles calculations. In addition to resolving the controversy over the nature of chemical bonding in this system, we decompose Born charge into polarizability and local charge. We find α = 5.07 Å3 and Z * = 5.2e, respectively. Polar displacement-induced charge transfer from sulfur p to hafnium d is responsible for the enhanced Born charge compared to the nominal 4+ in hafnium. 1T-HfS2 is thus an ionic crystal with strong and dynamic covalent effects. Taken together, our work places the vibrational properties of 1T-HfS2 on a firm foundation and opens the door to understanding the properties of tubes and sheets. |
| format |
article |
| author |
S. N. Neal S. Li T. Birol J. L. Musfeldt |
| author_facet |
S. N. Neal S. Li T. Birol J. L. Musfeldt |
| author_sort |
S. N. Neal |
| title |
Chemical bonding and Born charge in 1T-HfS2 |
| title_short |
Chemical bonding and Born charge in 1T-HfS2 |
| title_full |
Chemical bonding and Born charge in 1T-HfS2 |
| title_fullStr |
Chemical bonding and Born charge in 1T-HfS2 |
| title_full_unstemmed |
Chemical bonding and Born charge in 1T-HfS2 |
| title_sort |
chemical bonding and born charge in 1t-hfs2 |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/0a3e7a6b9ceb43ca8c5ddb86bc3ed30f |
| work_keys_str_mv |
AT snneal chemicalbondingandbornchargein1thfs2 AT sli chemicalbondingandbornchargein1thfs2 AT tbirol chemicalbondingandbornchargein1thfs2 AT jlmusfeldt chemicalbondingandbornchargein1thfs2 |
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1718385612952698880 |