Study of MgxCd1−xO applying density functional theory: Stability, structural phase transition and electronic properties

Crystal chemistry and electronic structure of the β-AlFeSi phase from first-principles

“…The crucial role of configurational entropy contribution to the stability of alloys compounds at elevated temperature was discussed in the metals-alloyed mono-oxides, e.g. (Mg1-xAx)O (A = Cd, Zn) [48,49]. Our calculations showed that structural openness of the β-phase that there are two configurations for the most stable at 0K.…”

Effect of Growth Temperature on the Structural and Morphological Properties of MgCdO Thin Films Grown by Metal Organic Chemical Vapor Deposition

“…Fitting these data to a parabolic function, ,, and including the values of the lattice parameters corresponding to the MgO and the CdO already given, we got the following equation: where a MgO , a CdO , and a MgCdO are the lattice parameters of the MgO, CdO and the alloy respectively, x is the atomic concentration of Cd and b is the bowing parameter which is determined to be b = −0.4490 nm. As can be seen, the lattice parameter follows an upward bowing predicted in theoretical works. − In this way, it is worth to note that using linear Vegard’s law we are misestimating the composition of the alloy. Thus, Cd concentration would be overestimated while Mg concentration would be underestimated according to the results obtained in the studied ranges.…”

“…Recently, a review of the growth, optical and electronic properties and based devices of the ternary ZnCdO has been published . Regarding the alloy of CdO and MgO cubic binary oxides, in recent years, some theoretical papers were published showing the interesting properties that this alloy should present, among them should be emphasized the energetic stability of the rock-salt structure in the whole range of concentrations or the band gap energy tunability as a function of Mg content. − Since then, some experimental work has been carried out. Thus, isolated nanoparticles of the new ternary compound Cd 1– x Mg x O have been grown on r-sapphire substrates by using a spray pyrolysis technique in the whole range of Mg nominal content (0 ≤ x ≤ 1) .…”

Optical Characteristics of Cadmium Oxide and Magnesium Doped with Nanoclusters

“…All forbidden values in the optical band are less than the experimental data. 24 However, it should be noted that the LDA emendation is not constant and does not alter precisely in response to the bandgap size. The results reveal that all parameters are consistent and conform to the results.…”