Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2004-10-25
Phys. Rev. B 71, 224414 (2005)
Physics
Condensed Matter
Statistical Mechanics
8 pages RevTeX, 8 figures included
Scientific paper
10.1103/PhysRevB.71.224414
Spin-crossover molecules having a low-spin ground state and a low-lying excited high-spin state are promising components for molecular electronics. We theoretically examine one-dimensional spin-crossover chain molecules of the type of Fe-II triazole complexes. The existence of the additional low-spin/high-spin degree of freedom leads to rich behavior already in the ground state. We obtain the complete ground-state phase diagram, taking into account an elastic nearest-neighbor interaction, a ferromagnetic or antiferromagnetic exchange interaction between the magnetic ions, and an external magnetic field. Ground-state energies are calculated with high numerical precision using the density-matrix renormalization group. Besides pure low-spin, highspin, and alternating low-spin/high-spin phases we obtain a number of periodic ground states with longer periods, which we discuss in detail. For example, for antiferromagnetic coupling there exists a dimer phase with a magnetic unit cell containing two high-spin ions forming a spin singlet and a single low-spin ion, which is stabilized by the energy gain for singlet formation.
Schollwöck Ulrich
Timm Carsten
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