Two-step stabilization of orbital order and the dynamical frustration of spin in the model charge-transfer insulator KCuF3

We report a combined experimental and theoretical study of KCuF3, which offers - because of this material's relatively simple lattice structure and valence configuration (d9, i.e., one hole in the d-shell) - a particularly clear view of the essential role of the orbital degree of freedom in governing the dynamical coupling between the spin and lattice degrees of freedom. We present Raman and x-ray scattering evidence that the phase behaviour of KCuF3 is dominated above the Neel temperature (T_N = 40 K) by coupled orbital/lattice fluctuations that are likely associated with rotations of the CuF6 octahedra, and we show that these orbital fluctuations are interrupted by a static structural distortion that occurs just above T_N. A detailed model of the orbital and magnetic phases of KCuF3 reveals that these orbital fluctuations - and the related frustration of in-plane spin-order-are associated with the presence of nearly degenerate low-energy spin-orbital states that are highly susceptible to thermal fluctuations over a wide range of temperatures. A striking implication of these results is that the ground state of KCuF3 at ambient pressure lies near a quantum critical point associated with an orbital/spin liquid phase that is obscured by emergent Neel ordering of the spins; this exotic liquid phase might be accessible via pressure studies.Comment: 13 pages, 3 figure

Theory of the composition dependence of the band offset and sheet carrier density in the GaN/AlxGa1-xN heterostructure

We present a systematic study of the sheet carrier density and valence-band offset in the GaN/AlxGa1-xN(0001) heterostructure as a function of x from ab initio density-functional methods. We find that the calculated sheet carrier density increases rapidly with x for xless than or equal to0.3 in good agreement with experiments, but beyond this concentration, it quickly saturates to a value of about 2x10(13) cm(-2). The band offset shows a small asymmetry between the Ga-face and N-face interfaces and changes more or less linearly with x, although a small bowing is found. The layer-projected densities of states indicate the formation of the two-dimensional electron gas at the Ga-face interface and confirm the absence of interface states in the gap. (C) 2004 American Institute of Physics