Elastic, electronic properties and intra-atomic bonding in orthorhombic and tetragonal polymorphs of BaZn2As2 from first-principles calculations

• α and β polymorphs of BaZn2As2 as a parent phase of the new DMSs are examined.
• Structural, elastic, electronic properties are evaluated from first principles.
• Inter-atomic bonding picture is discussed.

Very recently, on the example of hole- and spin-doped BaZn2As2, quite an unexpected area of potential applications of 122-like phases was proposed as a promising platform for searching the new diluted magnetic semiconductors (DMSs) (2013; K. Zhao, et al, Nature Commun. 4:1442). Herein, by means of the first-principles calculations, we have examined in detail the basic structural, elastic, electronic properties and the peculiarities of the inter-atomic bonding in α and β polymorphs of 122-like BaZn2As2 – a parent phase of the new DMSs.Our characterization of these materials covers the optimized structural parameters, the main elastic parameters (elastic constants, bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropy indexes, and Pugh’s criterion), as well as electronic bands and densities of electronic states.

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