Pure and Applied Chemistry

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• Mbarki Mohammed, Touzani Rachid St., Fokwa Boniface P. T.: Experimental and Theoretical Investigations of the Ternary Boride NbRuB with a Layerlike Structure Type. Eur. J. Inorg. Chem. 2014, 2014, 1381. <http://dx.doi.org/10.1002/ejic.201301488>
• Touzani Rachid St., Fokwa Boniface P.T.: Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb2MB2 (M=Fe, Ru, Os) from first principles calculations. Journal of Solid State Chemistry 2014, 211, 227. <http://dx.doi.org/10.1016/j.jssc.2013.10.013>
• Niehaus Oliver, Rodewald Ute Ch., Abdala Paula M., Touzani Rachid St., Fokwa Boniface P. T., Janka Oliver: Synthesis and Theoretical Investigations of the Solid Solution CeRu1–xNixAl (x = 0.1–0.95) Showing Cerium Valence Fluctuations. Inorg. Chem. 2014, 53, 2471. <http://dx.doi.org/10.1021/ic402414f>
• Goerens Christian, Fokwa Boniface P. T.: V1+x Nb1-x IrB2 (x ≈ 0.1), The First Quaternary Metal-Rich ­Boride Adopting The Mo2 IrB2 -Type Structure: Synthesis, Crystal and Electronic Structure and Bonding Analysis. Z. anorg. allg. Chem. 2013, 639, 319. <http://dx.doi.org/10.1002/zaac.201200439>
• Mbarki Mohammed, Touzani Rachid St., Fokwa Boniface P.T.: Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding. Journal of Solid State Chemistry 2013, 203, 304. <http://dx.doi.org/10.1016/j.jssc.2013.04.018>
• Khoo K. H., Wu G., Jhon M. H., Tran M., Ernult F., Eason K., Choi H. J., Gan C. K.: First-principles study of perpendicular magnetic anisotropy in CoFe/MgO and CoFe/Mg_{3}B_{2}O_{6} interfaces. Phys. Rev. B 2013, 87. <http://dx.doi.org/10.1103/PhysRevB.87.174403>
• Hermus Martin, Geier Daniel, Fokwa Boniface P. T.: Nb3 Ru5 B2 - The First Fully Characterized Ternary Phase in the Nb-Ru-B System: Synthesis, Crystal Structure, and Bonding Analysis. Z. anorg. allg. Chem. 2012, 638, 49. <http://dx.doi.org/10.1002/zaac.201100374>
• Goerens Christian, Fokwa Boniface P.T.: The complex metal-rich boride Ti1+xRh2−x+yIr3−yB3 (x=0.68, y=1.06) with a new structure type containing B4 zigzag fragments: Synthesis, crystal chemistry and theoretical calculations. Journal of Solid State Chemistry 2012, 192, 113. <http://dx.doi.org/10.1016/j.jssc.2012.04.005>
• Wu G., Khoo K. H., Jhon M. H., Meng H., Lua S. Y. H., Sbiaa R., Gan C. K.: First-principles calculations of the magnetic anisotropic constants of Co–Pd multilayers: Effect of stacking faults. EPL 2012, 99, 17001. <http://dx.doi.org/10.1209/0295-5075/99/17001>
• Fokwa Boniface P. T., Hermus Martin: Complete Titanium Substitution by Boron in a Tetragonal Prism: Exploring the Complex Boride Series Ti_3−xRu_5−yIr_yB_2+x (0 ≤ x ≤ 1 and 1 < y < 3) by Experiment and Theory. Inorg Chem 2011, 50, 3332. <http://dx.doi.org/10.1021/ic102148x>
• Wikberg J. Magnus, Knut Ronny, Bhandary Sumanta, di Marco Igor, Ottosson Mikael, Sadowski Janusz, Sanyal Biplab, Palmgren Pål, Tai Cheuk W., Eriksson Olle, Karis Olof, Svedlindh Peter: Magnetocrystalline anisotropy and uniaxiality of MnAs/GaAs(100) films. Phys. Rev. B 2011, 83. <http://dx.doi.org/10.1103/PhysRevB.83.024417>
• Haroun A., Dreyssé H., Alouani M., Boussendel A., Baadji N.: Effect of substrate strain on calculated magnetic properties and magnetic anisotropy energy of CoO. Phys Rev B 2010, 81, 184432. <http://dx.doi.org/10.1103/PhysRevB.81.184432>
• Sato K., Kudrnovský J., Dederichs P. H., Eriksson O., Turek I., Sanyal B., Bouzerar G., Katayama-Yoshida H., Dinh V. A., Fukushima T.: First-principles theory of dilute magnetic semiconductors. Rev Mod Phys 2010, 82, 1633. <http://dx.doi.org/10.1103/RevModPhys.82.1633>
• Eriksson O., Iuşan D., Knut R., Sanyal B.: Ordering in diluted magnetic semiconductors: A magnetic percolation phenomenon (invited). J Appl Phys 2007, 101, 09H114. <http://dx.doi.org/10.1063/1.2713220>
• Kunstmann J., Boeri L., Pickett W.: Linear response separation of a solid into atomic constituents: Li, Al, and their evolution under pressure. Phys Rev B 2007, 75, 075107. <http://dx.doi.org/10.1103/PhysRevB.75.075107>
• Sing M., Meyer J., Hoinkis M., Glawion S., Blaha P., Gavrila G., Jacobsen C., Claessen R.: Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study. Phys Rev B 2007, 76, 245119. <http://dx.doi.org/10.1103/PhysRevB.76.245119>
• Trambly de Laissardière Guy, Nguyen-Manh Duc, Mayou Didier: Electronic structure of complex Hume-Rothery phases and quasicrystals in transition metal aluminides. Prog Mater Sci 2005, 50, 679. <http://dx.doi.org/10.1016/j.pmatsci.2005.01.001>
• Klautau A., Eriksson O.: Ab initio calculation of the magnetocrystalline anisotropy and spin and orbital moments of a bcc Co(001) surface. Phys Rev B 2005, 72, 014459. <http://dx.doi.org/10.1103/PhysRevB.72.014459>
• Modrow Hartwig: Tuning Nanoparticle Properties—The X‐ray Absorption Spectroscopic Point of View. Appl Sp Rev 2004, 39, 183. <http://dx.doi.org/10.1081/ASR-120030955>
• Mackrodt William, Middlemiss Derek, Owens Thomas: Hybrid density functional theory study of vanadium monoxide. Phys Rev B 2004, 69, 115119. <http://dx.doi.org/10.1103/PhysRevB.69.115119>
• Modrow H., Bucher S., Rehr J., Ankudinov A.: Calculation and interpretation of K-shell x-ray absorption near-edge structure of transition metal oxides. Phys Rev B 2003, 67, 035123. <http://dx.doi.org/10.1103/PhysRevB.67.035123>
• Le Bacq O., Eriksson O., Johansson B., James P., Delin A.: First-principles calculations of the magnetic anisotropy energy of Fe-V multilayers. Phys Rev B 2002, 65, 134430. <http://dx.doi.org/10.1103/PhysRevB.65.134430>
• Ködderitzsch D., Hergert W., Temmerman W., Szotek Z., Ernst A., Winter H.: Exchange interactions in NiO and at the NiO(100) surface. Phys Rev B 2002, 66, 064434. <http://dx.doi.org/10.1103/PhysRevB.66.064434>
• Zuo Xu, Vittoria Carmine: Calculation of exchange integrals and electronic structure for manganese ferrite. Phys Rev B 2002, 66, 184420. <http://dx.doi.org/10.1103/PhysRevB.66.184420>
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• Dudarev S. L., Botton G. A., Savrasov S. Y., Szotek Z., Temmerman W. M., Sutton A. P.: Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO. phys stat sol (a) 1998, 166, 429. <http://dx.doi.org/10.1002/(SICI)1521-396X(199803)166:1<429::AID-PSSA429>3.0.CO;2-F>
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• Jomard G., Magaud L., Pasturel A.: Full-potential calculations using the generalized-gradient corrections: structural properties of Ti, Zr and Hf under compression. Philosophical Magazine Part B 1998, 77, 67. <http://dx.doi.org/10.1080/13642819808206383>
• Dudarev S. L., Savrasov S. Y., Humphreys C. J., Sutton A. P.: Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study. Phys Rev B 1998, 57, 1505. <http://dx.doi.org/10.1103/PhysRevB.57.1505>
• Paxton A., Thiên-Nga L.: Electronic structure of reduced titanium dioxide. Phys Rev B 1998, 57, 1579. <http://dx.doi.org/10.1103/PhysRevB.57.1579>
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• Wu Z. Y., Ouvrard G., Moreau P., Natoli C. R.: Interpretation of preedge features in the Ti and S K-edge x-ray-absorption near-edge spectrain the layered disulfides TiS2 and TaS2. Phys Rev B 1997, 55, 9508. <http://dx.doi.org/10.1103/PhysRevB.55.9508>
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• Wei Pan, Qing Qi Zheng: Electronic structure of La2CuO4 and YBa2Cu3O6: A local-spin-density approximation with on-site Coulomb-U correlation calculations. Phys Rev B 1994, 49, 12159. <http://dx.doi.org/10.1103/PhysRevB.49.12159>
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• Pari G., Mathi Jaya S., Asokamani R.: Electronic structure and magnetism of KMF3 (M=Mn,Fe,Co,Ni). Phys Rev B 1994, 50, 8166. <http://dx.doi.org/10.1103/PhysRevB.50.8166>
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• Brooks M S S: Electronic structure of NaCl-type compounds of the light actinides. III. The actinide nitride series. J Phys F Met Phys 1984, 14, 857. <http://dx.doi.org/10.1088/0305-4608/14/4/010>
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• Sommers C., Ray D.K.: Ab-initio calculation of the heat of formation in the metallic transition metal monoxides. Solid Stat Comm 1982, 44, 339. <http://dx.doi.org/10.1016/0038-1098(82)90867-5>
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• Woolley R.G.: The angular overlap model in ligand field theory. Mole Phys 1981, 42, 703. <http://dx.doi.org/10.1080/00268978100100551>
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