We have developed an unifying tight-binding Hamiltonian that can account for the electronic properties of recently proposed Si-based nanostructures, namely, Si graphene-like sheets and Si nanotubes. We considered the $sp^3s^*$ and $sp^{3}$ models up to first- and second-nearest neighbors, respectively. Our results show that the Si graphene-like sheets considered here are metals or zero-gap semiconductors, and that the corresponding Si nanotubes follow the so-called Hamada's rule [Phys. Rev. Lett. {\bf 68}, 1579 1992]. Comparison to a recent {\it ab initio} calculation is made.Comment: 12 pages, 6 Figure

There is growing interest in heat pumps based on materials that show thermal changes when phase transitions are driven by changes of electric, magnetic or stress field. Importantly, regeneration permits sinks and loads to be thermally separated by many times the changes of temperature that can arise in the materials themselves. However, performance and parameterization are compromised by net heat transfer between caloric working bodies and heat-transfer fluids. Here we show that this net transfer can be avoided-resulting in true, balanced regeneration-if one varies the applied electric field while an electrocaloric (EC) working body dumps heat on traversing a passive fluid regenerator. Our EC working body is represented by bulk PbSc 0.5 Ta 0.5 O 3 (PST) near its first-order ferroelectric phase transition, where we record directly measured adiabatic temperature changes of up to 2.2 K. Indirectly measured adiabatic temperature changes of similar magnitude were identified, unlike normal, from adiabatic measurements of polarization, at nearby starting for Electrocaloric cooling cycles in lead scandium tantalate with true regeneration via field variation

Perovskite structured materials contain myriad tunable ordered phases of electronic and magnetic origin with proven technological importance and strong promise for a variety of energy solutions. An always-contributing influence beneath these cooperative and competing interactions is the lattice, whose physics may be obscured in complex perovskites by the many coupled degrees of freedom, which makes these systems interesting. Here, we report signatures of an approach to a quantum phase transition very near the ground state of the nonmagnetic, ionic insulating, simple cubic perovskite material ScF 3 , and show that its physical properties are strongly effected as much as 100 K above the putative transition. Spatial and temporal correlations in the high-symmetry cubic phase determined using energy-and momentum-resolved inelastic x-ray scattering as well as x-ray diffraction reveal that soft mode, central peak, and thermal expansion phenomena are all strongly influenced by the transition. The class of materials with the perovskite structure and chemical formula ABX 3 contains examples of perhaps every possible type of physical behavior [1,2], much of which is difficult to understand because of the shear complexity of matter. A rich terrain of structural transitions associated with BX 6 octahedral tilting in perovskites strongly effects electronic conduction and magnetic exchange pathways, defining the framework of interactions governing a range of physical properties. The A-site tolerance appears to be an important parameter in determining the structural phase stability [1-3], but stable A-site-free perovskite structures are also thermodynamically stable. These are rare cases among oxides (X = O) because the B ions must take on rare hexavalent (+6) electronic configurations, and the only known instance is ReO 3 . In perovskites based on fluorine (X = F), however, the B ions assume the common trivalent (+3) configuration in an expanded suite of A-site-free perovskite lattices.Figure 1(a) shows a structural phase diagram of BF 3 perovskites, where B is a trivalent metal ion [4]. The 3d metal trifluorides display a reversible [5] structural cubic-torhombohedral (c-r) phase boundary. This sequence of 3d transition metal trifluoride compounds is rhombohedral at room temperature, with the exception of B = Sc, which appears at the zero-temperature terminated c-r phase boundary. Indeed, no rhombohedral phase transition has been observed for ScF 3 down to 0.4 K [6], suggesting that near this composition, the structural phase can be driven by a parameter other than temperature, implying that the ground state of this ionic insulator is very near a quantum phase transition (QPT). Cubic ScF 3 further stands out among substances in that it has the most stable structural phase of any known solid trifluoride, * Corresponding author: jason.hancock@uconn.edu retaining high cubic symmetry and a four-atom unit cell up to its high melting point, >1800 K [6,7]. Separate from the QPT reported here, further interest in this system is due t...

The band structures of fully hydrogenated Si nanosheets and nanotubes are elucidated by the use of an empirical tight-binding model. The hydrogenated Si sheet is a semiconductor with an indirect band gap of about 2.2 eV. The symmetries of the wavefunctions allow us to explain the origin of the gap. We predict that, for certain chiralities, hydrogenated Si nanotubes represent a new type of semiconductor, one with coexisting direct and indirect gaps of exactly the same magnitude. This behavior is different from that governed by the Hamada rule established for non-hydrogenated carbon and silicon nanotubes. A comparison to the results of an ab initio calculation is made.

This article reviews silicene, a relatively new allotrope of silicon, which can also be viewed as the silicon version of graphene. Graphene is a two-dimensional material with unique electronic properties qualitatively different from those of standard semiconductors such as silicon. While many other two-dimensional materials are now being studied, our focus here is solely on silicene. We first discuss its synthesis and the challenges presented. Next, a survey of some of its physical properties is provided. Silicene shares many of the fascinating properties of graphene, such as the so-called Dirac electronic dispersion. The slightly different structure, however, leads to a few major differences compared to graphene, such as the ability to open a bandgap in the presence of an electric field or on a substrate, a key property for digital electronics applications. We conclude with a brief survey of some of the potential applications of silicene.

We examine the effects of strain and cation substitution on the superconducting phase of polar semiconductors near a ferroelectric quantum phase transition with a model that combines a strong coupling theory of superconductors with a standard microscopic framework for displacive polar modes coupled to strain degrees of freedom. Our calculations reveal that the superconducting transition temperature Tc is enhanced by proximity to the ferroelectric instability from the disordered side, while it is generally suppressed in the ordered phase due to its increase in dielectric stiffness and a reduction of critical fluctuations from dipolar induced anisotropies. The condensation of the pairing phonon excitations generates a kink in Tc at a charge density that is generally lower than that of the quantum critical point (QCP) and where both superconducting and ferroelectric orders set in. We apply our model to SrTiO3 and find that the antiadiabatic limit places the kink nearly at its QCP. As the QCP is pushed to higher charge densities with either tuning parameter, we find that the dome narrows and sharpens. Our model is in qualitative and fair quantitative agreement with the recent observation of overlapping ferroelectric-like and superconducting instabilities in ndoped Sr1−xCaxTiO3 and strain tuning of Tc in n-doped SrTiO3. We compare our results to previous models invoking order-disorder lattice dynamics to describe the pairing excitations.

We study the free energy landscape of a minimal model for relaxor ferroelectrics. Using a variational method which includes leading correlations beyond the mean-field approximation as well as disorder averaging at the level of a simple replica theory, we find metastable paraelectric states with a stability region that extends to zero temperature. The free energy of such states exhibits an essential singularity for weak compositional disorder pointing to their necessary occurrence. Ferroelectric states appear as local minima in the free energy at high temperatures and become stable below a coexistence temperature Tc. We calculate the phase diagram in the electric field-temperature plane and find a coexistence line of the polar and non-polar phases which ends at a critical point. First-order phase transitions are induced for fields sufficiently large to cross the region of stability of the metastable paraelectric phase. These polar and non-polar states have distinct structure factors from those of conventional ferroelectrics. We use this theoretical framework to compare and to gain physical understanding of various experimental results in typical relaxors. arXiv:1309.2816v1 [cond-mat.dis-nn]

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