Abstract
AbstractWe 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 Eu 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.
Publisher
Springer Science and Business Media LLC
Subject
Mechanical Engineering,Mechanics of Materials,Condensed Matter Physics,General Materials Science,General Chemistry
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