作为一个工作的延续[B]。Horváth等人，Phys. Rev. B { \bf 82}，165129（2010）]，这里我们扩展了所谓的波动交换近似（FLEX）来研究非平衡单重态-三重态跃迁。我们表明，而相对快速和保守的近似，FLEX是能够恢复所有重要的功能的过渡，包括整个过渡的线性电导的演变，两个阶段的近藤效应的三重态侧，并逐步开放的单重态-三重态间隙的过渡的三重态侧。与数值重整化群计算结果的比较也表明FLEX能很好地捕捉到近藤共振的宽度。FLEX因此提供了一个可行的路线来描述相关的多层次系统在非平衡条件下，并在其相当一般的形式，如这里制定的，它可以找到一个广泛的应用在分子电子学计算。
英文摘要：
As a continuation of a previous work [B. Horváth et al., Phys. Rev. B {\bf 82}, 165129 (2010)], here we extend the so-called Fluctuation Exchange Approximation (FLEX) to study the non-equilibrium singlet-triplet transition. We show that, while being relatively fast and a conserving approximation, FLEX is able to recover all important features of the transition, including the evolution of the linear conductance throughout the transition, the two-stage Kondo effect on the triplet side, and the gradual opening of the singlet-triplet gap on the triplet side of the transition. A comparison with numerical renormalization group calculations also shows that FLEX captures rather well the width of the Kondo resonance. FLEX thus offers a viable route to describe correlated multi-level systems under non-equilibrium conditions, and, in its rather general form, as formulated here, it could find a broad application in molecular electronics calculations.
The spinel, MgTi$_2$O$_4$, undergoes a transition into a dimerized state at low temperatures that is expected to be a spin singlet. However, no signature of a singlet-triplet transition has been discovered, in part due to the difficulty of predicting the energy of the transition from theory. We find that the dimers of MgTi$_2$O$_4$ can be described by a Heisenberg model with very small interactions between different dimers. Using high-accuracy first-principles quantum Monte Carlo combined with a novel model-fitting approach, we predict the singlet-triplet gap of these dimers to be 350(50) meV,…
Have you been lying awake wondering what symmetries determine whether a superconductor is spin singlet, triplet, or both? We show that if BCS theory is supplied with additional degrees of freedom, spin singlet can coexist with spin triplet superconductivity. In the first part, we didactically guide the reader to the most general superconducting state using symmetry arguments. If both singlet and triplet pairing channels are present, a magnetic field can convert between spin singlet and triplet states. In the second part, we discuss two possible singlet-triplet superconductors: CeRh$_2$As$_2$ a…
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We study two-electron states confined in two coupled quantum dots formed by a short-range potential in a two-dimensional topological insulator. It is shown that there is a fairly wide range of the system parameters, where the ground state is a tripletlike state formed by a superposition of two spin-polarized states. Outside this range, the ground state is a singlet. A transition between the singlet and triplet states can be realized by changing the potential of the quantum dots. The effect is caused by a significant change in the energies of the Coulomb repulsion and the exchange interaction o…
Probing extended polyene systems with energy in excess of the bright state ($1^1B_u^+$/$S_2$) band edge generates triplets via singlet fission. This process is not thought to involve the $2^1A_g^-$/$S_1$ state, suggesting that other states play a role. Using density matrix renormalisation group (DMRG) calculations of the Pariser-Parr-Pople-Peierls Hamiltonian, we investigate candidate states that could be involved in singlet fission. We find that the relaxed $1^1B_u^-$, and $3^1A_g^-$ singlet states and $1^5A_g^-$ quintet state lie below the $S_2$ state. The $1^1B_u^-$, $3^1A_g^-$ and $1^5A_g^…
Employing a spin-parameterized Kleldysh-Usadel technique for the diffusive regime, we demonstrate that even in the low proximity limit, considerable long-ranged triplet supercurrents can be effectively generated by spin-singlet supercurrents flowing \textit{parallel} to the interfaces of uniform double ferromagnet interlayers with noncollinear exchange fields "{\it independent}" of actual junction geometry. The triplet supercurrents are found to be most pronounced when the thicknesses of the ferromagnet strips are unequal. To experimentally verify this generic phenomenon, we propose an accessi…
