arXiv subjects

Xue-Zeng Lu

Publications and source records attributed to Xue-Zeng Lu.

7 recordsLinked to original sources

arXiv2026

Electric-Field Switchable Magnetic Spin Hall Effect

It is established that the polarity of a time-reversal-odd ($\mathcal{T}$-odd) physical quantity can be reversed under the $\mathcal{T}$ operation. Here, we use the spin-group analysis to directly demonstrate that the $\mathcal{T}$-odd magnetic spin Hall effect in ferroelectric altermagnets can be switchable by electric fields beyond the $\mathcal{T}$ operation. This arises from the ferroelectric switching of the nonrelativistic spin splitting, which swaps the roles of spin up and down channels in the reciprocal space. As a result, the $\mathcal{T}$-odd spin conductivity that are proportional to the spin-polarized conductivity difference reverses its polarity upon polarization switching. We identify spin-group operations to switch both the polarization and the magnetic spin Hall effect simultaneously for non-centrosymmetric spin point groups. Then, we exemplify those phenomena in the ferroelectric altermagnet VOI$_2$ monolayer based on density functional theory calculations and an effective Hamiltonian analysis. Our findings not only provide novel strategies to switch the magnetic spin Hall effect using the dissipation-free electric field but also open a promising avenue for electrically programmable spintronic devices.

cond-mat.other↗

arXiv2026

Universal Design Principles for High-Quality Persistent Spin Textures

Persistent spin texture (PST) describes a unique spin-momentum locking in momentum space that maintains a uniform spin orientation through portions of the Brillouin zone (BZ), enabling exceptionally long spin lifetimes which are essential for applications in spintronics. However, materials exhibiting large BZ regions of high-quality PST, characterized by minimal spin deviation and long spin lifetimes, remain scarce. Here a universal model is introduced to capture the formation of superior PST regions arising from the interplay of spin-orbit fields at different k points. Within this framework, high-quality PSTs are identified in several systems belonging to various point groups. Notably, the nonpolar-chiral compound Na2Sn2O3 exhibits ~0.02 Å-2 high-quality PST region, which can be reversed by the switching of geometric chirality, while AgClO4 (D2d symmetry) exhibits a 0.016 Å-2 PST region. Significantly, Na2Sn2O3 and AgClO4 host persistent spin helices with spin lifetimes of 0.5-7.4 ns and 0.9-2.5 ns, respectively, among the longest reported for PST materials. In addition, both chemical substitutions and the application of pressure are demonstrated as effective routes for engineering high-quality PST. Our findings not only establish a universal principle for high-quality PST, but also provide promising materials across various point groups for the next-generation spintronic devices.

cond-mat.mtrl-sci↗

arXiv2025

Design and theory of switchable linear magnetoelectricity by ferroelectricity in Type-I multiferroics

We present a comprehensive theoretical investigation of magnetoelectric (ME) coupling mechanisms in 19 altermagnetic and 4 ferrimagnetic Type-I multiferroics using electronic band structure calculations with spin-orbit coupling, a first-principles ME response framework, and spin-space-group theory analysis. We formulate a universal scheme for realizing nonvolatile ME coupling in Type-I multiferroics, where two distinct pathways emerge, each dictated by spin-space symmetry. The first pathway is associated with switching of the spin splitting or the now familiar spin-momentum locking in reciprocal space, characteristic of some altermagnetic mul-tiferroics that exhibit coexisting antiferromagnetism and ferroelectricity. The second pathway involves real-space magnetization switching via electric polarization reversal, characterized by switchable components of the linear ME tensor, despite the traditionally weak coupling in Type-I systems due to the independent origins of magnetism and ferroelectricity. We demonstrate that these two intrinsic ME coupling mechanisms are mutually exclusive and propose thermodynami-cally stable compounds for experimentation. Our findings establish general design principles for controlling robust nonvolatile ME effects in multiferroic materials.

cond-mat.mtrl-sci↗

arXiv2025

Piezomagnetism-driven magnetoelectric coupling in altermagnetic multiferroic K3Cr2F7

Ferroelectric control of altermagnetism in momentum space has been studied widely, while the control of magnetism in real space of altermagnets are still rare. We present a design rule to identify multiferroicity in n=2 Ruddlesden-Popper halides. Our results show that a Jahn-Teller distortion can cooperate with oxygen octahedral rotations to break inversion symmetry, which we demonstrate in K3Cr2F7 and cation-ordered KAg2Cu2Cl7, and leads to a ferrielectric-to-ferroelectric phase transition in K3Cr2F7. Altermagnetic spin order in the ferrielectric phase of K3Cr2F7 transforms into a conventional antiferromagnetic order in the ferroelectric phase, at which strain/pressure engineered sizable changes of weak ferromagnetism can occur. Our study is not only conducive to realize strong magnetoelectric coupling in multiferroics, but also reveals more functionalities in altermagnetic materials.

cond-mat.mtrl-sci↗

arXiv2022

Strain engineering a persistent spin helix with infinite spin lifetime

Persistent spin textures (PSTs) in solid-state materials arise from a unidirectional spin-orbit field in momentum space and offer a route to deliver long carrier spin lifetimes sought for future quantum microelectronic devices. Nonetheless, few three-dimensional materials are known to host PSTs owing to crystal symmetry and chemical requirements. There are even fewer examples demonstrated experimentally. Here we report that high-quality persistent spin textures can be obtained in the polar point groups containing an odd number of mirror operations. We use representation theory analysis and electronic structure calculations to formulate general discovery principles to identify PSTs hidden in known complex ternary layered and perovskite structures with large electric polarizations. We then show some of these materials exhibit PSTs without requiring any special crystalline symmetries. This finding removes the limitation imposed by mirror-symmetry protected PSTs that has limited compound discovery. Our general design approach enables the pursuit of persistent spin helices in materials exhibiting the $C_{3v}$ crystal class adopted by many quantum materials exhibiting large Rashba coefficients.

cond-mat.mtrl-sci↗

arXiv2016

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with both high efficiency and accuracy. The SC-QHA method requires fewer phonon calculations than the conventional QHA method, and also facilitates the convenient analysis of the microscopic origins of macroscopic thermal phenomena. The superior performance of the SC-QHA method is systematically examined by comparing it with the conventional QHA method and experimental measurements on silicon, diamond, and alumina. It is then used to study the effects of pressure on the anharmonic lattice properties of diamond and alumina. The thermal expansion and thermomechanics of Ca$_3$Ti$_2$O$_7$, which is a recently discovered important ferroelectric ceramic with a complex crystal structure that is computationally challenging for the conventional QHA method, are also calculated using the formulated SC-QHA method. The SC-QHA method can significantly reduce the computational expense for various quasiharmonic thermal properties especially when there are a large number of structures to consider or when the solid is structurally complex. It is anticipated that the algorithm will be useful for a variety of fields, including oxidation, corrosion, high-pressure physics, ferroelectrics, and high-throughput structure screening when temperature effects are required to accurately describe realistic properties.

cond-mat.mtrl-sci↗

arXiv2016

Designing New Improper Ferroelectrics with a General Strategy

The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new ferroelectric (FE) materials has become a flourishing field. One promising route is to design the so-called hybrid improper ferroelectricity. However, the previous approach based on the Landau theory is not easily adopted to the systems that are unrelated to the Pbnm perovskite structure. To this end, we develop a general design rule that is applicable to any systems. By combining this rule with density functional theory calculations, we identify previously unrecognized classes of FE materials. It shows that the R-3c perovskite structure can become FE by substituting half of the B-site cations. ZnSrO2 with a non-perovskite layered structure can also be FE through the anion substitution. Moreover, our approach can be used to design new multiferroics as illustrated in the case of fluorine substituted LaMnO3.

cond-mat.mtrl-sci↗