Issue Date | Title | Author(s) |
2003 | Ab initio Simulations of Fe-based Ferric Wheels | Postnikov, Andrei; Kortus, Jens; Bluegel, Stefan |
2000 | Calculations of Perovskite Surface Relaxation | Heifets, E.; Kotominc, E.A.; Eglitisc, R.I.; Cohen, Ronald E. |
2010 | Electronic structure of RScO 3 from x-ray spectroscopies and first-principles calculations | Derks, Christine; Raekers, M.; Neumann, Manfred; Kuepper, Karsten ; Postnikov, Andree; Uecker, Reinhard |
2006 | Electronic structure study by means of x-ray spectroscopy and theoretical calculations of the “ferric star” single molecule magnet | Takacs, A. F.; Neumann, Manfred; Postnikov, Andrei; Kuepper, Karsten ; Scheurer, Andreas; Sperner, Stefan; Saalfrank, Rolf W.; Prince, Kevin C. |
1998 | First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3 | Eglitis, Roberts I.; Kotomin, Eugene A.; Postnikov, Andrei; Christensen, N. E.; Borstel, G. |
1998 | LAPW vs. LMTO full-potential simulations and anharmonic dynamics of KNbO3 | Postnikov, A. V.; Borstel, G. |
1994 | Theoretical study of a Fe15 cluster by means of the TB-LMTO method | Ayuela, A.; Lammers, U.; Borstel, G. |