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Selected Recent Publications That Made Use of 
the CAESAR Program Package

 


  • On structure and bonding

    • K.-S. Lee, H.-J. Koo, D. Dai, J. Ren and M.-H. Whangbo, "Electron counting scheme relevant for late transition metal compounds with weakly electronegative ligands. Electronic band structure study of phosphosilicides PtSi3P2 and NiSi2P3", Inorg. Chem., 38, 340 (1999).
    • K.-S. Lee, H.-J. Koo, J. Ren and M.-H. Whangbo, "Calculations and analysis of the electronic structures of transition metal phosphosilicides CuSiP8, IrSi3P3, CoSi3P3, and FeSi4P4", J. Solid State Chem., 147, 11 (1999).
    • H.-J. Koo and M.-H. Whangbo, "Analysis of bonding and d-electron count in the transition metal carbides and transition metal silicide carbides with discrete linear M-C-M units (M = Cr, Fe, Re) by electronic structure calculations", Inorg. Chem., 38, 2204 (1999).
    • D. Jung, H.-J. Koo and M.-H. Whangbo, “Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations”, J. Mol. Struct. (THEOCHEM), 527, 113 (2000).
    • Z. Zhu, S. Chowdhary, J.L. Musfeldt, H.-J. Koo, M.-H Whangbo, H. Negishi, M. Inoue, J. Sarrao and Z. Fisk, “Polarized optical reflectance and electronic band structure of the charge-density-wave materials" h- and g-Mo4O11”, Phys. Rev. B, 61, 10057 (2000).
    • P. J. Hagrman, R. LaDuca, Jr., H.-J. Koo, R. Rarig, Jr., R. C. Haushalter, M.-H. Whangbo and J. Zubieta, “Ligand influences on the structures of molybdenum oxide networks”, Inorg. Chem., 39, 4311 (2000).
    • S. Jobic, R. Brec, C. Chateau, J. Haines, J-M. Léger, H.-J. Koo and M.-H. Whangbo, “Synthesis and Crystal structure Determination of a New Pressure-Induced Iridium Ditelluride Phase, m-IrTe2, and Comparison of the Crystal Structures and Relative Stabilities of various IrTe2 Polymorphs”, Inorg. Chem., 39, 4370 (2000).
    • H.-J. Koo, M.-H. Whangbo, S. Picard, S. Jobic, M. Potel and P. Gougeon, “Electronic band structure study of A2Mo9S11 (A = K, Rb) and K1.8Mo9S11”, J. Solid State Chem., 155, 124 (2000).
    • G.Yu. Rudko, V.C. Long, J.L. Musfeldt, H.-J. Koo, M.-H. Whangbo, A. Revcolevschi, G. Dhalenne and D.E. Bernholdt, “Electronic Transitions in Doped and Undoped Copper Germanate”, Chem. Mater., 13, 939 (2001).
    • O. Gourdon, M. Evain, S. Jobic, R. Brec, H.-J. Koo, M.-H. Whangbo, B. Corraze and O. Chauvet, “On the origin of the 71/2 x 71/2 superstructure and the anomalous magnetic and transport properties of the layered compound Sr6V9S22O2”, Inorg. Chem., 40, 2898 (2001).
    • M.-H. Whangbo and H.-J. Koo, “Structural and electronic features of BaIrO3 causing the simultaneous occurrence of weak ferromagnetism and charge density wave formation”, Solid State Commun., 118, 491 (2001).
    • M.-H. Whangbo, H.-J. Koo and K.-S. Lee, O. Gourdon, M. Evain, S. Jobic and R. Brec, “Effects of metal-metal sigma antibonding on the relative energies of low- and high-spin states and spin distributions in the hexagonal perovskite-type oxides AxBO3 (A = Ca, Sr, Ba; B = Co, Ni)”, J. Solid State Chem., 160, 239 (2001).
    • H.-J. Koo, D.-K. Seo and M.-H. Whangbo, “Consequence of the metal-atom clustering on the magnetic properties in vanadium sulfide V5S8”, J. Solid State Chem., 160, 287 (2001).


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  • On organic conducting salts

    • C.B. Stagarescu, L. -C. Duda, K. E. Smith, D.-K. Seo, M.-H. Whangbo, D. Jeromé, R.C. Haddon, J.S. Brooks, J. Guo, and J. Nordgren, “C 2p Valence Band Electronic Structure of the Organic Superconductors k-ET2Cu(SCN)2 and k-ET2Cu[N(CN)2]Br", J. Solid State Chem., 143, 1 (1999).
    • H. H. Wang, M. L. VanZile, J. A. Schlueter, U. Geiser, A. M. Kini, P. P. Sche, H.-J. Koo, M. -H. Whangbo, P. G. Nixon, R. W. Winter and G. L. Gard, “Characterization of the electronic structure of the organic Superconductor b"-(BEDT-TTF)2SF5CH2CF2SO3 by electron spin resonance spectroscopy and electronic band structure calculations", J. Phys. Chem. B, 103, 5493 (1999).
    • H.-J. Koo, M. -H. Whangbo, J. Dong, I. Olejniczak, J.L. Musfeldt, J. A. Schlueter and U. Geiser, "Analysis of the polarized optical transitions by electronic band structure calculations: organic superconductor b"-(BEDT-TTF)2SF5CH2CF2SO3", Solid State Commun., 112, 403 (1999).
    • B. H. Ward, J. A. Schlueter, U. Geiser, H. H. Wang, E. Morales, J. P. Prakka, S. Y. Thomas, J. A. Williams, P. G. Nixon, R. W. Winter, G. L. Gard, H.-J. Koo and M.-H. Whangbo, "Comparison of the crystal and electronic structures of three 2:1 salts of the organic donor molecule BEDT-TTF with pentafluorothiomethylsulfonate anions SF5CH2SO3-, SF5CHFSO3-, and SF5CF2SO3-", Chem. Mater., 12, 343 (2000).
    • M. Schiller, W. Schmidt, E. Balthes, D. Schweitzer, H.-J. Koo, M.-H. Whangbo, I. Heinen, T. Kausa, P. Kircher and W. Strunz, “Investigations of the Fermi surface of a new organic metal: (BEDT-TTF)4 [Ni(dto)2]”, Europhys. Lett., 51, 82 (2000).
    • B. R. Jones, I. Olejniczak, J. Dong, J. M. Pigos, Z. Zhu, A. Garlach, J. L. Musfeldt, H.-J. Koo, M.-H. Whangbo, J. A. Schlueter, B. H. Ward, E. Morales, U. Geiser, P. G. Nixon, R. W. Winter and G. L. Gard, “Optical spectra and electronic band structure calculations of b"-(ET)2SF5RSO3 (R = CH2CF2, CHFCF2 and CHF): Changing electronic properties by chemical tuning of the counterion”, Chem. Mater., 12, 2490 (2000).
    • J. M. Pigos, B. R. Jones, Z.-T. Zhu, J.L. Musfeldt, C. C. Homes, H.-J. Koo, M.-H. Whangbo, J. A. Schlueter, B. H. Ward, H. H. Wang, U. Geiser, J. Mohtasham, R. W. Winter and G. L. Gard, “Infrared and optical properties of b'-(ET)2SF5CF2SO3: Evidence for a 45 K spin-Peierls transition”, Chem. Mater., 13, 1326 (2001).
    • J. A. Schlueter, B. H. Ward, U. Geiser, H. H. Wang, A. M. Kini. J. Parakka, E. Morales, H.-J. Koo, M.-H. Whangbo, R. W. Winter, J. Mohtasham and G. L. Gard, “Crystal structure, physical properties and electronic structure of a new organic conductor b"-(BEDT-TTF)2SF5CHFCF2SO3”, J. Mater. Chem., 11, 2008 (2001).


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  • On magnetic solids and spin exchange interaction

    • K.-S. Lee, H.-J. Koo and M.-H. Whangbo, "Spin-spin interactions in the oxides A3M'MO6 (M = Rh, Ir; A = Ca, Sr; M' = alkaline earth, Zn, Cd, Na) of the K4CdCl6 structure-type examined by electronic structure calculations", Inorg. Chem., 38, 2199 (1999).
    • H.-J. Koo and M.-H. Whangbo, "Analysis of the spin-spin interactions in layered oxides a'-NaV2O5, CaV2O5 and MgV2O5 and the spin-Peierls distortion in a'-NaV2O5 by molecular orbital, Madelung energy and bond valence sum calculations", Solid State Commun., 111, 353 (1999).
    • M.-H. Whangbo, H.-J. Koo and K.-S. Lee, "Analysis of spin-spin exchange interactions by molecular orbital calculations: Anisotropic magnetic interactions in MV3O7 (M = Cd, Ca, Sr) and a'-NaV2O5", Solid State Commun., 114, 27 (2000).
    • H.-J. Koo and M.-H. Whangbo, "Analysis of the spin exchange interactions in the extended magnetic solids K2NiF4, K2CuF4, La2CuO4, Nd2CuO4, KNiF3 and KCuF3", J. Solid State Chem., 151, 96 (2000).
    • M.-H. Whangbo and H.-J. Koo, “Origin of the spin gap in sodium vanadium bronze Na9V14O35”, Solid State Commun., 115, 115 (2000).
    • H.-J. Koo and M.-H. Whangbo, “Analysis of the spin exchange interactions in the three phases of vanadium pyrophosphate (VO)2P2O7 by molecular orbital calculations”, Inorg. Chem., 39, 3599 (2000).
    • M.-H. Whangbo, H.-J. Koo and K.-S. Lee, “Analysis of spin-spin exchange interactions by molecular orbital calculations: Anisotropic magnetic interactions in MV3O7 (M = Cd, Ca, Sr) and a'-NaV2O5”, Solid State Commun., 114, 27 (2000).
    • M.-H. Whangbo and H.-J. Koo, “Origin of the spin gap in sodium vanadium bronze Na9V14O35”, Solid State Commun., 115, 115 (2000).
    • H.-J. Koo and M.-H. Whangbo, “Analysis of the spin exchange interactions in the three phases of vanadium pyrophosphate (VO)2P2O7 by molecular orbital calculations”, Inorg. Chem., 39, 3599 (2000).
    • H.-J. Koo and M.-H. Whangbo, “Analysis of the spin exchange interactions in the extended magnetic solids K2NiF4, K2CuF4, La2CuO4, Nd2CuO4, KNiF3 and KCuF3”, J. Solid State Chem., 151, 96 (2000).
    • H.-J. Koo and M.-H. Whangbo, “Spin dimer analysis of the spin exchange interactions of the vanadium oxides AV4O9 (A = Ca, Sr, Cs2, NH2(CH2)4NH2)”, J. Solid State Chem., 153, 263 (2000).
    • M.-H. Whangbo and H.-J. Koo, “Investigation of the spin exchange interactions in the nanotube system Na2V3O7 by spin dimer analysis”, Solid State Commun., 115, 675 (2000).
    • J. L. Manson, Q. Huang, J. W. Lynn, D. N. Argyriou, R. Bateman, N. Wada, K. Awaga, H.-J. Koo, M.-H. Whangbo and J. S. Miller, “Long-Range Magnetic Order in Mn[N(CN)2]2(pyz) {pyz = pyrazine}”, J. Am. Chem. Soc., 123, 162 (2001).
    • H.-J. Koo and M.-H. Whangbo, “Examination of the anisotropic spin exchange interactions of CuM2O6 (M = Sb, V, Nb) by spin dimer analysis”, J. Solid State Chem., 156, 110 (2001).
    • H.-J. Koo, M.-H. Whangbo, S. Coste and S. Jobic, “Spin dimer analysis for antiferromagnetic spin exchange interactions of magnetic solids with several unpaired electrons per spin site. Trends in the spin exchange parameters of the compounds consisting of MnF5 chains and CrX2 (X = O, S) layers”, J. Solid State Chem., 156, 464 (2001).
    • H.-J. Koo and M.-H. Whangbo, “Spin dimer analysis of the anisotropic spin exchange interactions in extended magnetic solids. Comparison of the magnetic structures of the distorted wolframite-type oxides CuWO4, CuMoO4-III and Cu(Mo0.25W0.75)O4”, Inorg. Chem., 40, 2169 (2001).


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  • On scanning tunneling and atomic force microscopy

    • P. J. Schmidt, G. Thiele, H.-J. Cantow, J. Ren and M.-H. Whangbo, "Distribution of the Se atoms in the layered compound Nb3(Se1-xIx)I7 studied by scanning tunneling microscopy and electronic structure calculations", J. Phys. Chem. B, 103, 3626 (1999).
    • S. P. Kelty, J. Li, J. G. Chen, R. R. Chianelli, J. Ren, and M.-H. Whangbo, "Characterization of the (001) RuS2 surface by STM, AFM and NEXAFS measurements and electronic band structure calculations", J. Phys. Chem. B, 103, 4649 (1999).
    • M.-H. Whangbo, H. Bengel, S. Jobic and R. Brec,"Flexibility of the MPS4- chains of the KMPS4 (M = Ni, Pd) compounds studied by molecular orbital calculations and atomic force microscopy measurements", J. Solid State Chem., 147, 235 (1999).
    • H. Bengel, S. Jobic, Y. Moëlo, C. Deudon, J. Rouxel, D.-K. Seo and M.-H. Whangbo, "Distribution of the Pb and Sb atoms in the (Pb,Sb)S layers of the franckeite-type misfit compound [(Pb,Sb)S)]2.28NbS2 examined by scanning tunneling and atomic force microscopy", J. Solid State Chem., 149, 370 (2000).
    • P. N. Bartlett, J. E. Essex, H.-J. Koo, I. S. Nadhakumar, N. Robertson and M.-H. Whangbo, "Molecular self-assembly on surfaces of organic conducting salts: Epitaxial monolayer films of naphthalene on the (001) surface of (TMTSF)2PF6", J. Phys. Chem. B, 104, 7394 (2000).
    • H. Bengel, S. Jobic, Y. Moëlo, C. Deudon, J. Rouxel, D.-K. Seo and M.-H. Whangbo, "Distribution of the Pb and Sb atoms in the (Pb,Sb)S layers of the franckeite-type misfit compound [(Pb,Sb)S)]2.28NbS2 examined by scanning tunneling and atomic force microscopy", J. Solid State Chem., 149, 370 (2000).
    • P. N. Bartlett, J. E. Essex, H.-J. Koo, I. S. Nadhakumar, N. Robertson and M.-H. Whangbo, “Molecular self-assembly on surfaces of organic conducting salts: Epitaxial monolayer films of naphthalene on the (001) surface of (TMTSF)2PF6”, J. Phys. Chem. B, 104, 7394 (2000).
    • D. Jung, H.-J. Koo, D. Dai and M.-H. Whangbo, “Electronic structure study of scanning tunneling microscopy images of the rutile TiO2(110) surface and their implications on the surface relaxation”, Surf. Sci., 473, 193 (2001).


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