Theoretical investigation of twin boundaries in WO3_3: Structure, properties and implications for superconductivity

We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases strongly affected both by temperature and by electron doping. The existence of superconductivity is of particular interest, with the underlying mechanism as of now not well understood. In addition, reports of enhanced superconductivity at structural domain walls are particularly intriguing. Focusing specifically on the orthorhombic $\beta$ phase, we calculate the structure and properties of the domain walls both with and without electron doping. We use two theoretical approaches: Landau-Ginzburg theory, with free energies constructed from symmetry considerations and parameters extracted from our first-principles density functional calculations, and direct calculation using large-scale, GPU-enabled density functional theory. We find that the structure of the $\beta$-phase domain walls resembles that of the bulk tetragonal $\alpha_1$ phase, and that the electronic charge tends to accumulate at the walls. Motivated by this finding, we perform ab initio computations of electron-phonon coupling in the bulk $\alpha_1$ structure and extract the superconducting critical temperatures , $T_c$, within Bardeen-Cooper-Schrieffer theory. Our results provide insight into the experimentally observed unusual trend of decreasing Tc with increasing electronic charge carrier concentration.Comment: 19 pages, 15 figure

Charged domain walls in improper ferroelectric hexagonal manganites and gallates

Ferroelectric domain walls are attracting broad attention as atomic-scale switches, diodes and mobile wires for next-generation nanoelectronics. Charged domain walls in improper ferroelectrics are particularly interesting as they offer multifunctional properties and an inherent stability not found in proper ferroelectrics. Here we study the energetics and structure of charged walls in improper ferroelectric YMnO$_3$, InMnO$_3$ and YGaO$_3$ by first principles calculations and phenomenological modeling. Positively and negatively charged walls are asymmetric in terms of local structure and width, reflecting that polarization is not the driving force for domain formation. The wall width scales with the amplitude of the primary structural order parameter and the coupling strength to the polarization. We introduce general rules for how to engineer $n$- and $p$-type domain wall conductivity based on the domain size, polarization and electronic band gap. This opens the possibility of fine-tuning the local transport properties and design $p$-$n$-junctions for domain wall-based nano-circuitry.Comment: 10 pages, 6 figures, Supp. Info. available on reques

Leggett Modes Accompanying Crystallographic Phase Transitions

Higgs and Goldstone modes, well known in high-energy physics, have been realized in a number of condensed matter physics contexts, including superconductivity and magnetism. The Goldstone-Higgs concept is also applicable to and gives rise to new insight on structural phase transitions. Here, we show that the Leggett mode, a collective mode observed in multiband superconductors, also has an analog in crystallographic phase transitions. Such structural Leggett modes can occur in the phase channel as in the original work of Leggett [Prog. Theor. Phys. 36, 901 (1966)PTPKAV0033-068X10.1143/PTP.36.901]. That is, they are antiphase Goldstone modes (antiphasons). In addition, a new collective mode can also occur in the amplitude channel, an out-of phase (antiphase) Higgs mode, that should be observable in multiband superconductors as well. We illustrate the existence and properties of these structural Leggett modes using the example of the pyrochlore relaxor ferroelectric Cd2Nb2O7

Parametric Excitation of an Optically Silent Goldstone-Like Phonon Mode

ISSN:0031-9007ISSN:1079-711

Ferroelectric Domain Engineering Using Structural Defect Ordering

ISSN:0897-475

Influence of the triangular Mn-O breathing mode on magnetic ordering in multiferroic hexagonal manganites

We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state and the detailed atomic structure in the hexagonal rare-earth manganites. We find that the magnetic ordering is sensitive to a breathing mode distortion of the Mn and O ions in the ab plane, which is described by the K1 mode of the high-symmetry structure. Our density functional calculations of the magnetic interactions indicate that this mode particularly affects the single-ion anisotropy and the interplanar symmetric exchanges. By extracting the parameters of a magnetic model Hamiltonian from our first-principles results, we develop a phase diagram to describe the magnetic structure as a function of the anisotropy and exchange interactions. This in turn allows us to explain the dependence of the magnetic ground state on the identity of the rare-earth ion and on the K1 mode.ISSN:2643-156

Leggett Modes Accompanying Crystallographic Phase Transitions

Higgs and Goldstone modes, well known in high-energy physics, have been realized in a number of condensed matter physics contexts, including superconductivity and magnetism. The Goldstone-Higgs concept is also applicable to and gives rise to new insight on structural phase transitions. Here, we show that the Leggett mode, a collective mode observed in multiband superconductors, also has an analog in crystallographic phase transitions. Such structural Leggett modes can occur in the phase channel as in the original work of Leggett [Prog. Theor. Phys. 36, 901 (1966)PTPKAV0033-068X10.1143/PTP.36.901]. That is, they are antiphase Goldstone modes (antiphasons). In addition, a new collective mode can also occur in the amplitude channel, an out-of phase (antiphase) Higgs mode, that should be observable in multiband superconductors as well. We illustrate the existence and properties of these structural Leggett modes using the example of the pyrochlore relaxor ferroelectric Cd2Nb2O7.ISSN:2160-330