Search for: All records

Abstract We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. The RMTA partitions the total electron-phonon coupling constant into a sum of local atomic contributions, each defined as the product of electronic and ionic factors. The former is represented by McMillan–Hopfield parameters derived from angular-momentum-resolved electron-phonon matrix elements, while the latter can be obtained from the local force matrix. Here, we derive and incorporate the electronic part of the RMTA within the widely used pseudopotential framework. We show that the McMillan–Hopfield parameters for elemental transition metals and their compounds are in excellent agreement with the results of full-potential linearized augmented plane wave calculations. Furthermore, we formulate scalable strategies for computing the ionic factors and estimate the full electron-phonon coupling constant and critical temperature. Integration of RMTA descriptors into high-throughput workflows opens a cost-effective route for screening candidate superconductors. 

Altermagnetic metals break time-reversal symmetry and feature spin-split Fermi surfaces generated by compensated Néel-ordered collinear magnetic moments. Being metallic, such altermagnets may undergo a further instability at low temperatures to a superconducting state, and it is an interesting open question what the salient features are of such altermagnetic superconductors. We address this question on the basis of realistic microscopic models that capture the altermagnetic sublattice degree of freedom. We find that the sublattice structure can strongly affect the superconducting gap structure in altermagnetic superconductors. In particular, it imposes nodes in the gap on the Brillouin zone edges for superconductors stabilized by momentum-independent bare attraction channels. We contrast this to the case of superconductivity generated by extended range interactions where pairing is allowed on the Brillouin zone edges and both spin-singlet and equal-spin-pairing triplet states can be stabilized. Equal-spin-pairing triplet superconductivity is generically favored in the limit of large altermagnetic spin splitting of the bands compared to the superconducting gap scale, and features characteristic nonunitary properties arising from the altermagnetic order. 

Realizing two-dimensional (2D) altermagnets is important for spintronics applications. Here we propose a microscopic template for stabilizing 2D altermagnetism through Van Hove singularities that are coincident in both energy and momentum. These coincident Van Hove singularities are a generic consequence of non-symmorphic symmetries in nine 2D space groups. Due to nontrivial symmetry properties of the Hamiltonian, these coincident Van Hove singularities allow new hopping interactions between the Van Hove singularities that do not appear in analogous Van Hove singularity based patch models for cuprates and graphene. We show these new interactions can give rise to various weak coupling, and BCS-based instabilities, including altermagnetism, nematicity, inter-band d-wave superconductivity, and orbital altermagnetic order. We apply our results to quasi-2D organic κ-Cl in which altermagnetism is known to appear 

We investigated surface nanostructures on an antiferromagnet MnBi2Te4 using a novel imaging technique, direct (real)-space and real time coherent x-ray imaging (direct-CXI). This technique has provided new insights into antiferromagnetic textures, including the formation of anti-phase antiferromagnetic (AFM) domains and thermal dynamics of AFM domains and domain walls. While this method produces real-space images of AFM textures without requiring a complex imaging retrieval process, its underlying imaging mechanism has not been fully understood, limiting a deep understanding of AFM textures and the information they contain. By investigating the well-defined structural characteristics of the nanostructures fabricated on MnBi2Te4, we elucidate the imaging principle of this novel technique. We find that the observed images can be well explained by the Fresnel diffraction integral. Using a simple model from classical optics, our calculations successfully reproduce the experimentally observed images of the nanostructures. This demonstrates that direct-CXI not only provides straightforward real-space imaging but also contains phase information through its Fresnel diffraction integral. 

Altermagnets break time-reversal symmetry, and their spin-orbit coupling (SOC) allows for an anomalous Hall effect (AHE) that depends on the direction of the N´eel ordering vector. The AHE and the ferromagnetic spin moment share the same symmetry and hence are usually proportional. However, density functional theory (DFT) calculations find that the AHE exists with negligible ferromagnetic spin moment for some compounds, whereas it reaches sizable values for other altermagnets. By examining realistic minimal models for altermagnetism in which the DFT phenomenology is captured, we uncover a general SOC-enabled quasisymmetry, the uniaxial spin space group, that provides a natural explanation for the amplitude of the ferromagnetic spin moment across the vast range of different altermagnetic materials. Additionally, we derive analytic expressions for the magnetic anisotropy energy, providing a simple means of identifying the preferred N´eel vector orientation for altermagnets. 

Realizing odd-parity, time-reversal-preserving, nonrelativistic spin splitting is a central goal for spintronics applications. We propose a group-theory-based microscopic framework to induce odd-parity spin splitting from coplanar antiferromagnetic (AFM) states without spin-orbit coupling (SOC). We develop phenomenological models for 421 conventional period-doubling AFM systems in nonsymmorphic space groups and construct minimal microscopic models for 119 of these. We find that these AFM states can attain three possible competing ground states. These ground states all break symmetries in addition to those broken by the usual AFM order. Specifically, they give rise to either odd-parity spin-splitting, nematic order, or scalar odd-parity order related to multiferroicity. Our microscopic theories reveal that the oddparity spin-splitting energy scale is generically large and further reveal that the scalar odd-parity order gives a nonzero Berry curvature dipole without SOC. We identify 67 materials in the Magndata database for which our theory applies. We provide density-functional theory (DFT) calculations on Fe-based materials that reveal an h-wave spin splitting consistent with our symmetry arguments and apply our microscopic model to determine the nonrelativistic Edelstein response for CeNiAsO.