First-principles calculations on elastic, electronic and optical properties for the alkaline platinum hydrides A2PtH6 (A=K, Rb and Cs)

OPTOELECTRONIC STUDY OF DOUBLE PEROVSKITE Rb2SnBr6: A FIRST PRINCIPLES CALCULATIONS

“…They have also shown the semiconducting nature of these compounds. Tsuyama et al have discussed the electronic and optical properties of Cs2TiX6 (X= Br, I) [21]. The elastic, electronic and optical properties for A2PtH6 (A=K, Rb and Cs) have been studied by Bouras et al [21].…”

“…Tsuyama et al have discussed the electronic and optical properties of Cs2TiX6 (X= Br, I) [21]. The elastic, electronic and optical properties for A2PtH6 (A=K, Rb and Cs) have been studied by Bouras et al [21]. Using the periodic DFT code the analysis of the inelastic neutron scattering (INS) spectrum of Rb2PtH6 and Rb2PtD6 have been deliberated by Parker et al [22].…”

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].…”

“…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.…”