Crystal growth and electronic structure of low-temperature phase SrMgF{sub 4}

Journal Article · Fri Apr 15 00:00:00 EDT 2016 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2015.07.024· OSTI ID:22577814

Atuchin, Victor V. ^[1]; Goloshumova, Alina A. ^[2]; Isaenko, Ludmila I. ^[3]; Jiang, Xingxing ^[4]; Lobanov, Sergey I. ^[2]; Zhang, Zhaoming ^[5]; Lin, Zheshuai ^[4]

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1. Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation)
2. Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 630090 (Russian Federation)
3. Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk 630090 (Russian Federation)
4. BCCRD, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)
5. Australian Nuclear Science & Technology Organisation, Lucas Heights, NSW 2234 (Australia)

Using the vertical Bridgman method, the single crystal of low temperature phase SrMgF{sub 4} is obtained. The crystal is in a very good optical quality with the size of 10×7×5 mm{sup 3}. 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 SrMgF{sub 4}. 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 abstract: Large size of low-temperature phase SrMgF{sub 4} crystal was obtained (right) and its electronic structure was investigated by X-ray photoelectron spectroscopy and first-principles calculation (left). - Highlights: • Large size single crystal of low-temperature phase SrMgF{sub 4} is obtained. • Electronic structure of SrMgF{sub 4} 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 SrMgF{sub 4}.

• OSTI ID: 22577814
• Journal Information: Journal of Solid State Chemistry, Vol. 236; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BRIDGMAN METHOD
CHEMICAL BONDS
DENSITY OF STATES
ELECTRONIC STRUCTURE
ELECTRONS
HYBRIDIZATION
MONOCHROMATIC RADIATION
MONOCRYSTALS
PHOTOEMISSION
TEMPERATURE RANGE 0065-0273 K
X RADIATION
X-RAY PHOTOELECTRON SPECTROSCOPY
X-RAY SOURCES