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Maria N. Gastiasoro

Publications and source records attributed to Maria N. Gastiasoro.

At least 19 recordsLinked to original sources

Mapping Strain and Spatial-Modulation Phase from Local Wave Vectors in Scanning Tunneling Microscopy

Spatially varying lattice distortions can produce local changes in electronic properties that are obscured by measurements averaging over extended regions. With its atomic-scale spatial resolution, scanning tunneling microscopy (STM) provides, in principle, a means of quantifying such distortions locally. A widely used approach for extracting local strain from STM images is the Lawler--Fujita (LF) algorithm [Lawler et al., Nature 466, 347 (2010)], which determines the displacement field from the phase of the lattice modulation and subsequently obtains the strain by differentiation. However, this approach requires two-dimensional phase unwrapping, which can fail in regions where the phase is ill-defined, particularly near topological defects such as edge dislocations. Here, we introduce an alternative approach that circumvents these limitations by directly measuring the local wave vector in real space. We derive the relationship between the local wave vector, strain, and the phase gradient, and show that the local wave vector mapping (LWM) algorithm remains robust even when the phase itself is ill-defined. This makes the method particularly well suited for imaging the phase-gradient textures associated with vortices and other topological defects. We benchmark the algorithm using simulated data containing known lattice distortions and artificially generated vortices. Finally, we apply the method to experimental STM data and resolve the charge density wave (CDW) incommensurabilities, lattice distortions, and CDW phase vortices in 4Ha-NbSe2 and 2H-NbSe2. The physical implications of these observations were recently reported by S. Sajan, X. Yang, et al. [arXiv:2607.20335 (2026)]. The program package and the example usage is publicly available at the GitHub: https://github.com/jsntxyang/LocalWavevectorMeasuremnt.

cond-mat.str-el↗

Two-phonon pairing and superconductivity in $SrTiO_3$

We explore the possibility that the two-phonon pairing mechanism proposed by Ngai can explain superconductivity in doped strontium titanate (STO). The two-phonon deformation potential is evaluated using two distinct theoretical estimates based on first-principles calculations and two empirical estimates based on experimental data, yielding very large values of the same order of magnitude. We derive the effective electron-electron interaction mediated by two-phonon exchange. Crucial to our computations is the strong dispersion of the involved soft phonons. Because the scale of the two-phonon interaction is much larger than the Fermi energy, the Migdal theorem does not apply. We obtain a one-loop Eliashberg equation that can be solved in the weak-coupling limit. We find that despite the significant electron-phonon matrix element, phase space considerations considerably reduce the effective coupling. A two-phonon mechanism can not be excluded based on the $T_c$ magnitude, but its value is dominated by the high-energy-frequency physics and is weakly affected by the soft-phonon behavior. The theory predicts a $T_c$ that monotonously increases with doping, which is not in accordance with the experiment. We identify the conditions for a two-phonon mechanism to be effective in other materials and discuss possible candidates.

cond-mat.supr-con↗

Stacking-tuned superconductivity and competing charge-density-wave states in NbSe$_2$

Layer stacking provides a powerful yet underexplored route for reshaping collective quantum order in van der Waals materials. Here we use high-resolution scanning tunneling microscopy and spectroscopy to show that the stacking sequence alone can qualitatively transform the charge density and superconducting orders in NbSe$_2$, while preserving the same in-plane atomic structure. Comparing the 4Ha and 2H polytypes, we find that, unlike the ubiquitous triangular incommensurate $3Q^\mathrm{I}$ order of 2H-NbSe$_2$, 4Ha-NbSe$_2$ hosts two competing CDW states with no measurable correlation with local strain: a unidirectional commensurate $1Q^\mathrm{C}$ phase and a triangular incommensurate $3Q^\mathrm{I}$ phase, with $Q^\mathrm{I}=Q^\mathrm{C}+δ$. We introduce a phase-resolved analysis that directly maps the gradient of the CDW phases and reveals vortices bound to the $1Q^\mathrm{C}$ - $3Q^\mathrm{I}$ phase boundaries. These vortices accommodate the momentum mismatch $δ$ through abrupt $2π$ phase slips, providing a mechanism by which distinct charge orders coexist. Superconductivity is also reshaped by stacking, while both polytypes exhibit multiband pairing.

cond-mat.supr-con↗

Ferroaxial and nematic transitions in the charge density wave phase of 1T-TiSe$_2$

Charge density waves (CDWs) with multi-component order parameters can break unexpected symmetries through the interplay of nearly degenerate instabilities. In the widely investigated material 1T-TiSe$_2$, a central question is whether the observed CDW has a chiral character, which would manifest as the spontaneous breaking of mirror and inversion symmetries. Previous experiments have reported conflicting results about the broken symmetries in the CDW phase of 1T-TiSe$_2$. Here, we resolve this controversy by identifying the bulk broken symmetry as ferroaxial, corresponding to the breaking of vertical mirrors while preserving inversion symmetry. Using symmetry-resolved elastoresistivity, we detect the spontaneous emergence of intrinsic off-diagonal elastoresistivity coefficients that satisfy an antisymmetric relation ($m_{xx-yy,xy} \approx -m_{xy,xx-yy}$), providing an unambiguous bulk transport signature of a macroscopic electric toroidal moment. Simultaneous elastocaloric measurements reveal that the onset of ferroaxial order occurs just below the CDW transition. As the temperature is lowered further, a diverging nematic susceptibility signals a distinct rotational symmetry-breaking instability inside the ferroaxial CDW state. Our findings demonstrate that the proposed ``chiral'' CDW in 1T-TiSe$_2$ is actually a centrosymmetric ferroaxial state, reconciling previous surface-sensitive observations with bulk symmetry constraints.

cond-mat.str-el↗

Moiré-induced symmetry breaking of charge order in van der Waals heterostructures

Layered materials that stack different lattice symmetries are rare in nature. Misfit layered chalcogenides, which combine square and hexagonal lattices of rocksalt monochalcogenides and transition-metal dichalcogenides, provide a platform to explore how incommensurability and explicit symmetry breaking impact collective electronic phases. Here we use low-temperature scanning tunneling microscopy/spectroscopy to probe the misfit compounds (MS)$_{1+δ}$TaS$_{2}$ with M = Pb, Sn and track how the misfit interface reshapes the electronic ground state of the embedded 1H-TaS$_{2}$ monolayers. High-resolution STM imaging and Fourier analysis reveal that the charge-density wave (CDW) is incommensurate and fragments into nanometer-sized domains. Strikingly, the CDW exhibits a pronounced and anisotropic response to the uniaxial moiré potential imposed by the misfit layer: its coherence lengths and ordering wavevectors become inequivalent, demonstrating a strong nonlinear coupling between the intrinsic CDW instability and the symmetry-breaking moiré field. First-principles-informed multiscale modeling shows that this reorganization arises from the combined effect of interlayer charge transfer and the spatially anisotropic energy landscape introduced by the misfit interface. In contrast, superconductivity is comparatively insensitive to the moiré, revealing a uniform, single full-gap consistent with s-wave pairing. Our results establish heterosymmetry stacking as a route to engineer correlated states in van der Waals materials.

cond-mat.str-el↗

Spin-dependent anisotropic electron-phonon coupling in KTaO$_3$

KTaO$_3$ (KTO) is an incipient ferroelectric, characterized by a softening of the lowest transverse optical (TO) mode with decreasing temperature. Cooper pairing in the recently discovered KTO-based heterostructures has been proposed to be mediated by the soft TO mode. Here we study the electron coupling to the zone-center odd-parity modes of bulk KTO by means of relativistic Density Functional Perturbation Theory (DFPT). The coupling to the soft TO mode is by far the largest, with comparable contributions from both intraband and interband processes. Remarkably, we find that for this mode, spin-non-conserving matrix elements are particularly relevant. We develop a three-band microscopic model with spin-orbit coupled $t_{2g}$ orbitals that reproduces the main features of the ab initio results. For the highest energy band, the coupling can be understood as a "dynamical" isotropic Rashba effect. In contrast, for the two lowest bands, the Rashba-like coupling becomes strongly anisotropic. The DFPT protocol implemented here enables the calculation of the full electron-phonon coupling matrix projected onto any mode of interest, and it is easily applicable to other systems.

cond-mat.mtrl-sci↗

Large phonon-drag thermopower polarity reversal in Ba-doped KTaO3

This study reports the observation of phonon-drag thermopower polarity reversal in Ba-doped KTaO3 thin films, mediated by electron-phonon Umklapp scattering. Epitaxial films with distinct carrier concentrations (3.7 x 10^20 cm^-3 and 4.9 x 10^19 cm^-3) were grown via molecular-beam epitaxy. In heavily doped samples, where the Fermi surface spans 80% of the Brillouin zone, the Umklapp condition is satisfied, reversing electron momentum. This manifests as a sign-reversal in the thermopower around 80 K upon cooling despite the sample having only n-type carriers. On the other hand, the lightly doped sample (4.9 x 10^19 cm^-3) exhibits only a negative thermopower down to 2 K. These results advance the understanding of Umklapp electron-phonon drag in oxides and highlight KTaO3's potential for engineering unconventional thermoelectric materials.

cond-mat.mtrl-sci↗

Gapless superconductivity from extremely dilute magnetic disorder in 2H-NbSe2-xSx

Most superconducting materials exhibit a vanishing density of states at the Fermi level and Anderson's theorem posits that the superconducting gap is robust against nonmagnetic disorder. Although dilute magnetic impurities lead to localized in-gap states, these states typically have no bearing on the material's bulk superconducting properties. However, numerous experiments reveal a finite density of states at the Fermi level in systems with an apparently negligible number of magnetic impurities. Here, using scanning tunneling microscopy and self-consistent Bogoliubov-de Gennes calculations, we find that gapless superconductivity emerges in 2H-NbSe2-xSx at remarkably low magnetic impurity concentrations. Furthermore, our density functional theory calculations and in-gap quasiparticle interference measurements demonstrate that the Se-S substitution significantly modifies the band structure. This modification favours nesting and dictates the in-gap scattering for x>0, in stark contrast to the dominant charge density wave interactions in pure 2H-NbSe2. Our findings reveal an unusual superconducting response to disorder and highlight the importance of incorporating material-specific band structures in the understanding of a superconductor's response to even very low concentrations of magnetic impurities.

cond-mat.supr-con↗

Layer-selective Cooper pairing in an alternately stacked transition metal dichalcogenide

Multigap superconductivity emerges when superconducting gaps form on distinct Fermi surfaces. Arising from locally overlapping atomic orbitals, multiple superconducting bands introduce a new internal degree of freedom in the material that, however, escapes external control due to their coexistence in real space in the known multigap superconductors. Here, we show that the layered superconductor 4Hb-TaSSe - composed of alternating trigonal (H) and octahedral (T) polymorph layers - is a multigap superconductor, featuring two weakly coupled superconducting condensates with distinct properties, spatially separated in alternating layers. Using high-resolution quasiparticle tunneling and Andreev reflection spectroscopy in the two polymorph layers, we identify two superconducting gaps that vary in size and internal structure. The intrinsic Cooper pairing in each polymorph is corroborated by the temperatures and magnetic fields at which the gaps open up, which differ in each polymorph layer and show opposing resilience to these parameters. This behavior enables selective external actuation upon the condensates. Our theoretical model based on ab-initio calculations reproduces key features of the observed superconducting gaps in the presence of finite interlayer hybridization and explains the unusually high critical field observed in the T-layer. Our results establish TMD polymorphs as platforms for engineering tunable multigap superconductors, offering new opportunities in layered superconducting device architectures.

cond-mat.supr-con↗

Violation of Pauli Limit at KTaO3(110) Interfaces

The superconducting order parameter at the KTaO3 interfaces and its dependence on interface orientation remains a subject of debate. The superconductivity at these interfaces exhibits strong resilience against in-plane magnetic field and violates Pauli limit. The interface orientation dependence of critical field and violation of Pauli limit, however, have not been investigated. To address this problem, we grew epitaxial LaMnO3/KTaO3 heterostructures using molecular beam epitaxy. We show that superconductivity is extremely robust against the in-plane magnetic field. Our results indicate that the interface orientation, despite impacting the critical temperature, does not affect the ratio of critical field to the Pauli limiting field. These results offer opportunities to engineer superconductors which are resilient against magnetic field.

cond-mat.supr-con↗

Strong Coupling Theory of Superconductivity and Ferroelectric Quantum Criticality in metallic SrTiO$_3$

Superconductivity in doped SrTiO$_3$ has remained an enduring mystery for over 50 years. The material's status as a ``quantum" ferroelectric metal, characterized by a soft polar mode, suggests that quantum criticality could play a pivotal role in the emergence of its superconducting state. We show that the system is amenable to a strong coupling (Eliashberg) pairing analysis, with the dominant coupling to the soft mode being a ``dynamical'' Rashba coupling. We compute the expected $T_c$ for the entire phase diagram, all the way to the quantum critical point and beyond. We demonstrate that the linear coupling is sufficient to obtain a rough approximation of the experimentally measured phase diagram, but that nonlinear coupling terms are crucial in reproducing the finer features in the ordered phase. The primary role of nonlinear terms at the peak of the superconducting dome is to enhance the effective linear coupling induced by the broken order, shifting the dome's maximum into the ordered phase. Our theory quantitatively reproduces the three-dimensional experimental phase diagram in the space of carrier density, distance from the quantum critical point and temperature, and allows us to estimate microscopic parameters from the experimental data.

cond-mat.str-el↗

Ising domain wall networks from intertwined charge density waves in single-layer TiSe2

When the period of an incommensurate charge density wave (ICDW) approaches an integer multiple of a lattice vector, the energy gain obtained from locking the period to the lattice can lead to a fascinating transition into a commensurate state. This transition actually occurs through an intermediate near-commensurate (NC) phase, with locally commensurate regions separated by an ordered array of phase slips of a complex CDW order parameter. TiSe2 is a paradigmatic CDW system where incommensuration is believed to be induced by carrier doping, yet its putative NC state has never been imaged or its nature established. Here we report the observation of a striking NC state in ultraclean, slightly doped monolayers of TiSe2, displaying an intricate network of coherent, unidirectional CDW domain walls over hundreds of nanometers. Detailed analysis reveals these are not phase slips of a complex CDW, but rather sign-changing Ising-type domain walls of two coupled real CDWs of previously known symmetry, consistent with the period doubling nature of the parent commensurate state. In addition, we observe an unexpected nematic modulation at the original lattice Bragg peaks which couples to the CDW order parameters. A Ginzburg-Landau analysis naturally explains the couplings and relative modulations of all order parameters, unveiling TiSe2 as a rare example of an NC-CDW of two intertwined real modulations and emergent nematicity.

cond-mat.str-el↗

Enhanced Critical Field of Superconductivity at an Oxide Interface

The nature of superconductivity and its interplay with strong spin-orbit coupling at the KTaO3(111) interfaces remains a subject of debate. To address this problem, we grew epitaxial LaMnO3/KTaO3(111) heterostructures. We show that superconductivity is robust against the in-plane magnetic field, with the critical field of superconductivity reaching 25 T in optimally doped heterostructures. The superconducting order parameter is highly sensitive to carrier density. We argue that spin-orbit coupling drives the formation of anomalous quasiparticles with vanishing magnetic moment, providing the condensate significant immunity against magnetic fields beyond the Pauli paramagnetic limit. These results offer design opportunities for superconductors with extreme resilience against magnetic field.

cond-mat.supr-con↗

Generalized Rashba Electron-Phonon Coupling and Superconductivity in Strontium Titanate

SrTiO3 is known for its proximity to a ferroelectric phase and for showing an 'optimal' doping for superconductivity with a characteristic dome-like behaviour resembling systems close to a quantum critical point. Several mechanisms have been proposed to link these phenomena, but the abundance of undetermined parameters prevents a definite assessment. Here, we use ab initio computations supplemented with a microscopic model to study the linear coupling between conduction electrons and the ferroelectric soft transverse modes allowed in the presence of spin-orbit coupling. We find a robust Rashba-like coupling, which can become surprisingly strong for particular forms of the polar eigenvector. We characterize this sensitivity for general eigenvectors and, for the particular form deduced by hyper-Raman scattering experiments, we find a BCS pairing coupling constant of the right order of magnitude to support superconductivity. The ab initio computations enable us to go beyond the linear-in-momentum conventional Rashba-like interaction and naturally explain the dome behaviour including a characteristic asymmetry. The dome is attributed to a momentum dependent quenching of the angular momentum due to a competition between spin-orbit and hopping energies. The optimum density for having maximum Tc results in rather good agreement with experiments without free parameters. These results make the generalized Rashba dynamic coupling to the ferroelectric soft mode a compelling pairing mechanism to understand bulk superconductivity in doped SrTiO3.

cond-mat.supr-con↗

Anisotropic Rashba coupling to polar modes in KTaO3

Motivated by the discovery of superconductivity in KTaO3-based heterostructures, we study a pairing mechanism based on spin-orbit assisted coupling between the conduction electrons and the ferroelectric modes present in the material. We use ab initio frozen-phonon computations to show a linear-in-momentum Rashba-like coupling with a strong angular dependence in momentum for the lower j=3/2 manifold, deviating from the conventional isotropic Rashba model. This implies the Rashba-like interaction with the polar modes has substantial L=3 cubic harmonic corrections, which we quantify for each electronic band. The strong anisotropy of the Rashba interaction is captured by a microscopic toy model for the t2g electrons. We find its origin to be the angular dependence in electronic momentum imposed by the kinetic term on the degenerate j=3/2 manifold. A comparison between the toy model and ab initio results indicate that additional symmetry allowed terms beyond odd-parity spin-conserving inter-orbital hopping processes are needed to describe the Rashba-like polar interaction between the electrons and the soft ferroelectric mode.

cond-mat.supr-con↗

Theory of superconductivity mediated by Rashba coupling in incipient ferroelectrics

Experimental evidence suggests that superconductivity in SrTiO$_3$ is mediated by a soft transverse ferroelectric mode which, according to conventional theories, has negligible coupling with electrons. A phenomenological Rashba type coupling has been proposed on symmetry arguments but a microscopic derivation is lacking. Here we fill this gap and obtain a linear coupling directly from a minimal microscopic model of the electronic structure. We find that the effective electron-electron pairing interaction has a strong momentum dependence. This yields an unusual situation in which the leading $s$-wave channel is followed by a sub-leading $p$-wave state which shows a stronger pairing instability than the $d$-wave state. The bare Rashba coupling constant is estimated for the lowest band of doped SrTiO$_3$ with the aid of first-principles computations. Extrapolating the estimation to the multi-band regime we show that it can explain bulk superconductivity. For densities where the Meissner effect has not been observed an extra softening due to inhomogeneities is needed to explain the zero resistance state.

cond-mat.supr-con↗

Strength of Correlations in a Silver Based Cuprate Analogue

AgF2 has been proposed as a cuprate analogue which requires strong correlation and marked covalence. On the other hand, fluorides are usually quite ionic and 4d transition metals tend to be less correlated than their 3d counterparts, which calls for further scrutiny. We combine valence band photoemission and Auger-Meitner spectroscopy of AgF and AgF2 together with computations in small clusters to estimate values of the Ag 4d Coulomb interaction U 4d and charge-transfer energy. Based on these values, AgF2 can be classified as a charge-transfer correlated insulator according to the Zaanen-Sawatzky-Allen classification scheme. Thus, we confirm that the material is a cuprate analogue from the point of view of correlations, suggesting that it should become a high-temperature superconductor if metallization is achieved by doping. We present also a computation of the Hubbard U in density functional "+U" methods and discuss its relation to the Hubbard U in spectroscopies.

cond-mat.str-el↗

Charge doping to flat AgF2 monolayers in a chemical capacitor setup

Flat monolayers of silver II fluoride, which could be obtained by epitaxial deposition on an appropriate substrate, have been recently predicted to exhibit very strong antiferromagnetic superexchange and to have large potential for ambient pressure superconductivity if doped to an optimal level. It was shown that AgF2 could become a magnetic glue based superconductor with a critical superconducting temperature approaching 200 K at optimum doping. In the current work we calculate the optimum doping to correspond to 14% of holes per formula unit, i.e. quite similar to that for oxocuprates II. Furthermore, using DFT calculations we show that flat AgF2 single layers can indeed be doped to a controlled extent using a recently proposed chemical capacitor setup. Hole doping associated with formation of Ag III proves to be difficult to achieve in the setup explored in this work as it falls at verge of charge stability of fluoride anions and does not affect the d x2 minus y2 manifold . However, in the case of electron doping, manipulation of different factors, such as number of dopant layers and the thickness of the separator, permits fine tuning of the doping level - and concomitantly TC - all the way from underdoped to overdoped regime (in a similar manner as chemical doping for the Nd2CuO4 analogue).

cond-mat.supr-con↗