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Local compositions and structures of Zn_{1-x}Mg_{x}O alloys have beeninvestigated by Raman and solid-state {67}Zn/{25}Mg nuclear magnetic resonance(NMR) spectroscopies, and by neutron pair-distribution-function (PDF) analyses.The E2(low) and E2(high) Raman modes of Zn_{1-x}Mg_{x}O display Gaussian- andLorentzian-type profiles, respectively. At higher Mg substitutions, both modesbecome broader, while their peak positions shift in opposite directions. Theevolution of Raman spectra from Zn_{1-x}Mg_{x}O solid solutions are discussedin terms of lattice deformation associated with the distinct coordinationpreferences of Zn and Mg. Solid-state magic-angle-spinning (MAS) NMR studiessuggest that the local electronic environments of {67}Zn in ZnO are only weaklymodified by the 15% substitution of Mg for Zn. {25}Mg MAS spectra ofZn_{0.85}Mg_{0.15}O show an unusual upfield shift, demonstrating the prominentshielding ability of Zn in the nearby oxidic coordination sphere. Neutron PDFanalyses of Zn_{0.875}Mg_{0.125}O using a 2x2x1 supercell corresponding toZn_{7}MgO_{8} suggest that the mean local geometry of MgO_{4} fragments concurswith previous density functional theory (DFT)-based structural relaxations ofhexagonal wurtzite MgO. MgO_{4} tetrahedra are markedly compressed along theirc-axes and are smaller in volume than ZnO_{4} units by ~6%. Mg atoms inZn_{1-x}Mg_{x}O have a shorter bond to the $c$-axial oxygen atom than to thethree lateral oxygen atoms, which is distinct from the coordination of Zn. Theprecise structure, both local and average, of Zn_{0.875}Mg_{0.125}O obtainedfrom time-of-flight total neutron scattering supports the view thatMg-substitution in ZnO results in increased total spontaneous polarization.

Local structures of polar wurtzites Zn_{1-x}Mg_{x}O studied by Raman and {67}Zn/{25}Mg NMR spectroscopies and by total neutron scattering