TY - JOUR

T1 - Structure and lattice distortions of orthorhombic crystals with 3d ions

AU - Mozhegorov, A. A.

AU - Larin, Alexander

AU - Nikiforov, A. E.

N1 - ACKNOWLEDGMENTS This work was supported in part by the Dynasty Foundation and by the Russian Foundation for Basic Research, project RFFI–Ural no. 04-02-96078.

PY - 2008

Y1 - 2008

N2 - Formation of the orthorhombic phase of perovskite crystals with 3d elements has been considered and models of the crystal structures of LaMnO3, LaTiO3, YTiO3, LaVO3, and YVO3 have been constructed. A generalization of the results of previous studies has been performed with allowance for the effect of T-2g distortions. An analysis of local symmetrized distortions has shown that the structure of compounds with Ti3+ and V3+ ions is determined by the "rotational" distortions of the T-1g type (Q(x) , Q(y) , Q(z)); the T-2g distortions are only secondary. At the same time, in LaMnO3 of special importance are Jahn-Teller E-g distortions. All the crystals examined exhibit a strong coupling between the lattice and electronic degrees of freedom, which manifests itself in strong vibronic effects. In particular, the terms of the vibronic Hamiltonian that are quadratic in Q(x) , Q(y) , and Q(z) determine the orbital structure of t(2g) compounds.

AB - Formation of the orthorhombic phase of perovskite crystals with 3d elements has been considered and models of the crystal structures of LaMnO3, LaTiO3, YTiO3, LaVO3, and YVO3 have been constructed. A generalization of the results of previous studies has been performed with allowance for the effect of T-2g distortions. An analysis of local symmetrized distortions has shown that the structure of compounds with Ti3+ and V3+ ions is determined by the "rotational" distortions of the T-1g type (Q(x) , Q(y) , Q(z)); the T-2g distortions are only secondary. At the same time, in LaMnO3 of special importance are Jahn-Teller E-g distortions. All the crystals examined exhibit a strong coupling between the lattice and electronic degrees of freedom, which manifests itself in strong vibronic effects. In particular, the terms of the vibronic Hamiltonian that are quadratic in Q(x) , Q(y) , and Q(z) determine the orbital structure of t(2g) compounds.

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UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=42149106290

U2 - 10.1134/S0031918X08030022

DO - 10.1134/S0031918X08030022

M3 - Article

VL - 105

SP - 219

EP - 227

JO - Physics of Metals and Metallography

JF - Physics of Metals and Metallography

SN - 0031-918X

IS - 3

ER -