Theoretical characterization of quaternary iridium based hydrides NaAeIrH6 (Ae = Ca, Ba and Sr)

Structural, electronic, optical and elastic properties of the complex K2PtCl6-structure hydridesARuH6(A= Mg, Ca, Sr and Ba): first-principles study

“…Owing to their potential wide range of technological applications (at least for some of them) such as the hydrogen solid-state storage [16,17], rechargeable batteries [17], smart windows [18][19][20][21], switchable mirrors [12][13][14][15][16][17][18][19][20][21][22][23][24][25], etc. they have been the subject of intensive experimental and theoretical research efforts [23,[26][27][28]. For the aforementioned applications, especially for the hydrogen solid-state storage application, the requested hydrides should have some specific properties, such as fast kinetics of the hydrogenation/dehydrogenation processes without degradation of the material, low temperature at which the hydrogenation/dehydrogenation occurs, large hydrogen content, low total weight and powder form of hydrides [29,30].…”

“…Consequently, in order to predict their properties, such as structural, elastic, electronic and optical properties, the characterisations of hydrides become highly required to verify the prerequisite for these novel applications. The studies on novel technological applications of hydrides have been classified into a new scientific field known as 'hydride electronics' [26,36], which is at the intersection of the 'physics of semiconductors' and 'hydrogen storage materials' . Studies of hydrides are interesting from a fundamental standpoint and attractive in terms of technological applications.…”

“…Literature survey shows that numerous experiments have been done to synthetise the ternary ruthenium-based hydrides: Mg 2 RuH 6 , Ca 2 RuH 6 , Sr 2 RuH 6 and Ba 2 RuH 6 [1,3,4,6,7,9,10]; their structural properties [1,3,4,6,7,9,10], chemical stability [4] and spectroscopic properties (IR-and Raman-spectra) [3,6,7,9,10] have been investigated. On the theoretical side, several first-principles calculations based on the DFT within the generalised gradient approximation (GGA) and local density approximation (LDA) have been performed to understand the structural [10,30,37,38], chemical stability [39], electronic [9,26,27,[37][38][39], optical [30], vibrational [9,10,[39][40][41][42] and thermodynamic [28] properties of these CTMHs. Technological applications in semiconductor electronics, photovoltaics and optoelectronic devices especially require accurate determinations of the electronic band structures and optical spectra of these systems.…”