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Register a new userElectrons in finite superlattices: the birth of crystal momentum
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Properties of electrons in superlattices (SLs) of a finite length are described using standing waves resulting from the fixed boundary conditions (FBCs) at both ends. These electron properties are compared with those predicted by the standard treatments using running waves (Bloch states) resulting from the cyclic boundary conditions (CBCs). It is shown that, while the total number of eigenenergies in a miniband is the same according to both treatments, the number of different energies is twice higher according to the FBCs. It is also shown that the wave vector values corresponding to the eigenenergies are spaced twice as densely for the FBCs as for the CBCs. The reason is that a running wave is characterized by a single value of wave vector k, while a standing wave in a finite SL is characterized by a pair of wavevectors +/- q. Using numerical solutions of the Schroedinger equation for an electron in an increasing number N of periodic quantum wells (beginning with N = 2) we investigate the birth of an energy miniband and of a Brillouin zone according to the two approaches. Using the Fourier transforms of the computed wave functions for a few quantum wells we follow the birth of electrons momentum. It turns out that the latter can be discerned already for a system of two wells. We show that the number of higher values of the wave vector q involved in an eigenenergy state is twice higher for a standing wave with FBCs than for a corresponding Bloch state. Experiments using photons and phonons are proposed to observe the described properties of electrons in finite superlattices.
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We present experimental and theoretical investigations of phonon thermal transport in (LaMnO$_3$)$_m$/(SrMnO$_3$)$_n$ superlattices (LMO/SMO SLs) with the thickness of individual layers $m,n = 3 - 10;$ u.c. and the thickness ratio $m/n = 1, 2$. Optical transient thermal reflectivity measurements reveal a pronounced difference in the thermal conductivity between SLs with $m/n = 1$, and SLs with $m/n = 2$. State-of-the art electron microscopy techniques and ab-initio density functional calculations enables us to assign the origin of this difference to the absence ($m/n = 1$) or presence ($m/n = 2$) of spatially periodic, static oxygen octahedral rotation (OOR) inside the LMO layers. The experimental data analysis shows that the effective thermal conductance of the LMO/SMO interfaces strongly changes from $0.3$ GW/m$^2$K for $m/n = 2$ SLs with OOR to a surprisingly large value of $1.8$ GW/m$^2$K for $m/n = 1$ SLs without OOR. An instructive lattice dynamical model rationalizes our experimental findings as a result of coherent phonon transmission for $m/n = 1$ versus coherent phonon blocking in SLs with $m/n = 2$. We briefly discuss the possibilities to exploit these results for atomic-scale engineering of a crystalline phonon insulator. The thermal resistivity of this proposal for a thermal metamaterial surpasses the amorphous limit, although phonons still propagate coherently.
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more commonly, global optimization$^{3-8}$, largely solved this problem and enabled fully non-empirical computational materials discovery$^{9,10}$. A major shortcoming is that, to avoid expensive calculations of the entropy, crystal structure prediction was done at zero Kelvin and searched for the global minimum of the enthalpy, rather than free energy. As a consequence, high-temperature phases (especially those which are not quenchable to zero temperature) could be missed. Here we develop an accurate and affordable solution, enabling crystal structure prediction at finite temperatures. Structure relaxation and fully anharmonic free energy calculations are done by molecular dynamics with a force field (which can be anything from a parametric force field for simpler cases to a trained on-the-fly machine learning interatomic potential), the errors of which are corrected using thermodynamic perturbation theory to yield accurate ab initio results. We test the accuracy of this method on metals (probing the P-T phase diagram of Al and Fe), a refractory intermetallide (WB), and a significantly ionic ceramic compound (Earth-forming silicate MgSiO3 at pressures and temperatures of the Earths lower mantle). We find that the hcp-phase of aluminum has a wider stability field than previously thought, and the temperature-induced transition $alpha$-$beta$ in WB occurs at 2789 K. It is also found that iron has hcp structure at conditions of the Earths inner core, and the much debated (and important for constraining Earths thermal structure) Clapeyron slope of the post-perovskite phase transition in MgSiO3 is 5.88 MPa/K.
Perovskite oxide heterostructures offer an important path forward for stabilizing and controlling low-dimensional magnetism. One of the guiding design principles for these materials systems is octahedral connectivity. In superlattices composed of perovskites with different crystal symmetries, variation of the relative ratio of the constituent layers as well as the individual layer thicknesses gives rise to non-equilibrium crystal symmetries that, in turn, lead to unprecedented control of interfacial ferromagnetism. We have found that in superlattices of CaMnO$_3$ (CMO) and LaNiO$_3$ (LNO), interfacial ferromagnetism can be modulated by a factor of three depending on LNO and CMO layer thicknesses as well as their relative ratio. Such an effect is only possible due to the non-equilibrium crystal symmetries at the interfaces and can be understood in terms of the anisotropy of the exchange interactions and modifications in the interfacial Ni-O-Mn and Mn-O-Mn bond angles and lengths with increasing LNO layer thickness. These results demonstrate the potential of engineering non-equilibrium crystal symmetries in designing ferromagnetism.
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are usually hindered by the need to strike a balance between the accuracy of the calculation of the interatomic potential and the modelling of realistic thermodynamic conditions. Machine-learning techniques make it possible to efficiently approximate the outcome of accurate electronic-structure calculations, that can therefore be combined with extensive thermodynamic sampling. We take elemental nickel as a prototypical material, whose alloys have applications from cryogenic temperatures up to close to their melting point, and use it to demonstrate how a combination of machine-learning models of electronic properties and statistical sampling methods makes it possible to compute accurate finite-temperature properties at an affordable cost. We demonstrate the calculation of a broad array of bulk, interfacial and defect properties over a temperature range from 100 to 2500 K, modeling also, when needed, the impact of nuclear quantum fluctuations and electronic entropy. The framework we demonstrate here can be easily generalized to more complex alloys and different classes of materials.
The excited state dynamics in organic semiconductors plays an important role for many processes associated with light absorption and emission. We have studied the momentum dependence of the lowest singlet excitons in tetracene molecular solids, an archetype system for other organic semiconductors. Our results reveal an anisotropic bandstructure of these excitons with an energy minimum at finite momentum, i. e., a low energy exciton pocket. The existence of such low energy states might have important consequences for the photophysical behavior, also in view of applications in, e. g., organic solar cells. Our studies stress the importance of momentum dependent considerations in organic systems.
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