Volume 98, Number 5, June 2012
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||08 June 2012|
Local pressures in Zn chalcogenide polymorphs
Laboratoire de Physique Théorique, École Préparatoire Sciences et Techniques - B.P. 230, 13000 Tlemcen, Algeria
2 Departamento de Química Física y Analítica, Universidad de Oviedo - Oviedo, Spain, EU
3 Laboratoire de Chimie Théorique, Université Pierre et Marie Curie - Paris, France, EU
4 Departamento de Química Física I, Universidad Complutense de Madrid - Madrid, Spain, EU
5 MALTA-Consolider Team
Accepted: 9 May 2012
Using the rich polymorphism of ZnX (X: S, Se, Te) compounds, we show how local pressures can be unequivocally determined from i) first-principles total energy calculations, and ii) atomic volumes derived by means of topological analysis of crystalline electron densities. An analogy between atoms and mechanical resistors is put forward since these local pressures lead to the inverse of the thermodynamic pressure once their respective inverses are added up. Accordingly, we define the atomic-like mechanical conductance as a measure of the atomic volume reduction for energy unit under pressure, and prove that, in agreement with chemical hardness expectations, Zn has lower values than S, Se, and Te in all the polymorphs of the chalcogenide crystal family.
PACS: 62.20.-x – Mechanical properties of solids / 71.15.Nc – Total energy and cohesive energy calculations / 64.10.+h – General theory of equations of state and phase equilibria
© EPLA, 2012
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.