Annotation

N.I.Kashirina, V.D.Lakhno, V.V.Sychyov
Electron correlations and instability of a two-center bipolaron //Physics of the Solid State, 2003, v.45, №1, p.171-175

      The energy of a large bipolaron is calculated for various spacings between the centers of the polarization potential wells of the two polarons with allowance made for electron correlations (i.e., the explicit dependence of the wave function of the distance between the electrons) and for permutation symmetry of the two-electron wave function. The lowest singlet and triplet 2³S states of the bipolaron are considered. The singlet polaron is shown to be stable over the range of ionic-bond parameter values η ≤ η_m ≈ 0.143 (η = ε_∞ / ε₀, where ε_∞ and ε₀ are the high-frequency and static dielectric constants, respectively). There is a single energy minimum, which corresponds to the single-center bipolaron configuration (similar to a helium atom). The binding energy of the bipolaron for η → 0 is J_Bp = -0.136512 e⁴ m^* / ħ² ε_∞² (e and m^* are the charge and effective mass of a band electron), or 25.8% of the double polaron energy. The triplet bipolaron state (similar to an orthohelium atom) is energetically unfavorable in the system at hand. The single-center configuration of the triplet bipolaron corresponds to a sharp maximum in the distance dependence of the total energy J_Bp(R); therefore, a transition of the bipolaron to the orthostate (e.g., due to exchange scattering) will lead to decay of the bound two-particle state. The exchange interaction between polarons is antiferromagnetic (AFM) in character. If the conditions for the Wigner crystallization of a polaron gas are met, the AFM exchange interaction between polarons can lead to AFM ordering in the system of polarons. ©2003 MAIK "Nauka/Interperiodica".