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Origin of the Counterintuitive Dynamic Charge in the Transition Metal Dichalcogenides
Pike, Nicholas; Dewandre, Antoine; Van Troeye, Benoit et al.
2017
 

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Abstract :
[en] Our recent first-principles calculations of the electronic and vibrational properties of the hexagonal transition-metal dichalcogenides reveal that their Born effective charges display a counterintuitive sign when compared to most other materials or transition-metal dichalcogenides with trigonal symmetry. We determine the origin of this counterintuitive sign by calculating the electronic, vibrational, and optical properties of these systems. We show that the sign of the Born effective charge is directly related to the electric field response of the electronic density, and, in turn, to the bonding characteristics of the material.There is a filled anti-bonding molecular orbital at the Fermi level, which is localized on the transition-metal atom and corresponds to a form of solid state $\pi$ back-bonding in these material. We propose a method of determining if other materials display a similar counterintuitive sign, based on their bonding characteristics, and propose experiments which could measure the sign of the Born effective charge using different spectroscopies.
Disciplines :
Physics
Author, co-author :
Pike, Nicholas ;  Université de Liège > Département de physique > Physique des matériaux et nanostructures
Dewandre, Antoine ;  Université de Liège > Département de physique > Physique des matériaux et nanostructures
Van Troeye, Benoit
Gonze, Xavier
Verstraete, Matthieu  ;  Université de Liège > Département de physique > Physique des matériaux et nanostructures
Language :
English
Title :
Origin of the Counterintuitive Dynamic Charge in the Transition Metal Dichalcogenides
Publication date :
March 2017
Event name :
2017 March Meeting of the American Physical Society
Event date :
From 13-3-017 to 17-3-2017
Available on ORBi :
since 22 March 2017

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