Atom pair bond approach: an efficient method for determining the lattice parameters of NiAs-type compounds and comparative analysis with computational databases

Abstract Comparison of EOS properties such as lattice parameters, bulk modulus, etc calculated by density functional theory (DFT) with experiments is used, in general, to assess the precision reachable in computations, when using different codes and potentials. DFT calculations using a large number...

Full description

Saved in:
Bibliographic Details
Published in:Physica scripta 2024-05, Vol.99 (5), p.55925
Main Authors: Bhattacharya, Devaparna, Akhil, T, Bai, V Seshu, Rajasekharan, T
Format: Article
Language:English
Subjects:
accuracy in lattice parameters
high throughput DFT
intermetallic compounds
NiAs type structure
predictions
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Abstract Comparison of EOS properties such as lattice parameters, bulk modulus, etc calculated by density functional theory (DFT) with experiments is used, in general, to assess the precision reachable in computations, when using different codes and potentials. DFT calculations using a large number of codes and potentials by different groups, have reported excellent precision (0.02 Å) in the lattice parameters of 71 elements. It is of interest to study the precision levels reachable in compounds of hexagonal NiAs type crystal structure, in which a wide range of electrical conductivity and magnetic order are found to occur. In this study, lattice parameters for 42 intermetallic compounds of the NiAs type structure are determined from internal radii using the Atom Pair Bond method. These values are compared with the lattice parameters reported from the high throughput DFT computational techniques such as AFLOW and Materials Project compilations. Precision in lattice parameters obtainable in the three methods is assessed in comparison with those reported from the experiments. Selection of a set of compounds of same crystal structure brings out the role of differences in the electronic structure of elements involved. In the APB method, lattice parameters are obtained by the best-fit equations defined by radii change in a large number of compounds with a particular structure, and do not involve several approximations, unlike in DFT. It is interesting to see that the simple APB approach could estimate lattice parameters with accuracies comparable to DFT methods.
ISSN:0031-8949
1402-4896
DOI:10.1088/1402-4896/ad3693