APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011;
Dallas, Texas
Abstract: J28.00005 : Computational design of new A2BX4 materials
12:27 PM–1:03 PM
Preview Abstract
Author:
The A2BX4 family of ternary compounds represents an important
class of materials. Members of this group, in addition to being
among the earth most abundant materials, also span a significant
range of physical properties including ferromagnetism,
coexistence of transparency and p-type conductivity,
ferroelectricity, etc. Today we know for about 800 A2BX4
compounds that have been characterized experimentally. This is
only a portion of nearly 5000 A2BX4 combinations that could be
constructed throughout the periodic table. In this talk I will
present a systematic theoretical approach, based on ab initio
calculations, for predicting new A2BX4 compounds. For a given new
A2BX4 combination we find the candidate crystal structures from
the classification of the existing A2BX4 in terms of the atomic
orbital radii of the constituent A and B atoms (Zhang and Zunger,
Adv. Funct. Mat. 20, 1944, 2010). This step is followed by the
set of high-throughput ab initio calculations which are used to
sort out the ground-state structure and compute the corresponding
heat of formation. The stability of a given A2BX4 with respect to
decomposition into competing phases is then tested against all
possible combinations of known compounds involving the same
elements. This is done by comparing the heat of formation of the
new ternary and the heats of formation of the competing
(existing) binary and ternary compounds. I will also discuss the
algorithms for searching the chemical space of ternary compounds
in order to find the materials with target properties.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.J28.5