The compound {[Cu(Hpht)(N_3)]·H_2O}_n (Hpht = hydrogen phthalate) is formedby chains of copper atoms bridged simultaneously by syn-syn carboxylato and end-on azido bridges.Taking into account the large Cu-O(1)-C(...The compound {[Cu(Hpht)(N_3)]·H_2O}_n (Hpht = hydrogen phthalate) is formedby chains of copper atoms bridged simultaneously by syn-syn carboxylato and end-on azido bridges.Taking into account the large Cu-O(1)-C(7) bond angle of the single carboxylato bridge (131°), orthe large Cu-N(11)-Cu bond angle of the azido bridge (111.9°), a moderately intrachainantiferromagnetic behavior should be expected for the compound. This paper is devoted to examiningthe apparently anomalous intrachain ferromagnetic behavior of {[Cu(Hpht)(N_3)]·H_2O}_n, using firstprinciples within the full potential linearized augmented plane wave (FP-LAPW) method. The totalenergy, the density of states (DOS), and the spin distributions are obtained. The atomic spindistribution has been analyzed as resulting from the interplay of electron delocalization and spinpolarization. The DOS reveals a surprisingly strong exchange interaction between the d type orbitalsof the copper and the π molecular orbitals of the two ligands.展开更多
In this paper, the equilibrium properties of spin-1 Blume–Emery–Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable...In this paper, the equilibrium properties of spin-1 Blume–Emery–Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.展开更多
文摘The compound {[Cu(Hpht)(N_3)]·H_2O}_n (Hpht = hydrogen phthalate) is formedby chains of copper atoms bridged simultaneously by syn-syn carboxylato and end-on azido bridges.Taking into account the large Cu-O(1)-C(7) bond angle of the single carboxylato bridge (131°), orthe large Cu-N(11)-Cu bond angle of the azido bridge (111.9°), a moderately intrachainantiferromagnetic behavior should be expected for the compound. This paper is devoted to examiningthe apparently anomalous intrachain ferromagnetic behavior of {[Cu(Hpht)(N_3)]·H_2O}_n, using firstprinciples within the full potential linearized augmented plane wave (FP-LAPW) method. The totalenergy, the density of states (DOS), and the spin distributions are obtained. The atomic spindistribution has been analyzed as resulting from the interplay of electron delocalization and spinpolarization. The DOS reveals a surprisingly strong exchange interaction between the d type orbitalsof the copper and the π molecular orbitals of the two ligands.
文摘In this paper, the equilibrium properties of spin-1 Blume–Emery–Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.
