Crystal Structures and Properties

In recent years, two important advances have opened new doors for the characterization and determination of magnetic structures. Firstly, researchers have produced computer-readable listings of the magnetic or Shubnikov space groups. Secondly, they have extended and applied the superspace formalism, which is presently…

• EMRE TAŞCI

A quantitative comparison of similar crystal structures is often convenient to cross-check different experimental and/or theoretical structural models of the same phase coming from different sources. It is also important for the identification of different phases with the same symmetry, and it is fundamental for the s…

• EMRE TAŞCI

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• HÜSNÜ KOÇ

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• HACI ÖZIŞIK

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• ENGİN DELİGÖZ

We present an overview of the current state of the literature and research performed by the authors of the present paper on the experimental and theoretical results on the structural-, optical-, nonlinear optical (NLO)-properties (including two-photon absorption (TPA) and the terahertz (THz) range of spectra) and prac…

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• CÜNEYT ŞEN

We have studied structural, electronic, and dynamical properties of $\mathrm{Be}$ chalcogenides ($\mathrm{BeS}$, $\mathrm{BeSe}$, and $\mathrm{BeTe}$) by employing the plane-wave pseudopotential method within the density functional theory. The calculated lattice constant and bulk modulus for these compounds are found…

• HÜSEYİN MURAT TÜTÜNCÜ

MAGNEXTis a new computer program available from the Bilbao Crystallographic Server (http://www.cryst.ehu.es) that provides symmetry-forced systematic absences or extinction rules of magnetic nonpolarized neutron diffraction. For any chosen Shubnikov magnetic space group, the program lists all systematic absences, and…

• EMRE TAŞCI

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• MURAT AYCİBİN

The ligand-free [Ni2Sn17]4- ion comprises two [Ni@Sn9]2- clusters that share a common vertex. The cluster sequentially loses Sn atoms in the gas phase and shows global exchange of all Sn atoms on the NMR time scale in solution at 60 degrees C. At lower temperatures, the fluxionality is localized to the ends of the clu…

We perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen Cu2, Ag2, Au2, Tl2, Pb2, Bi2, and Pt2. The potential energy curves show the qual…

• TURGUT BAŞTUĞ