Crystal growth and electronic structure of low-temperature phase SrMgF4

•Large size single crystal of low-temperature phase SrMgF4 is obtained.•Electronic structure of SrMgF4 is measured by X-ray photoelectron spectroscopy.•Partial densities of states are determined by first-principles calculation.•Good agreement between experimental and calculated results is achieved.•Strong ionic characteristics of chemical bonds are exhibited in SrMgF4.

Using the vertical Bridgman method, the single crystal of low temperature phase SrMgF4 is obtained. The crystal is in a very good optical quality with the size of 10×7×5 mm3. Detailed photoemission spectra of the element core levels are determined by a monochromatic AlKa (1486.6 eV) X-ray source. Moreover, the first-principles calculations are performed to investigate the electronic structure of SrMgF4. A good agreement between experimental and calculated results is achieved. It is demonstrated that almost all the electronic orbitals are strongly localized and the hybridization with the others is very small, but the Mg–F bonds covalency is relatively stronger than that of Sr–F bonds.

Graphical abstractLarge size of low-temperature phase SrMgF4 crystal was obtained (right) and its electronic structure was investigated by X-ray photoelectron spectroscopy and first-principles calculation (left).Figure optionsDownload full-size imageDownload as PowerPoint slide