arXiv subjects

Jia-Xin Xiong

Publications and source records attributed to Jia-Xin Xiong.

9 recordsLinked to original sources

arXiv2026

Spin disorder competing with positional symmetry breaking governs the metal-insulator behavior in oxide paramagnets

Numerous transition-metal oxides have low-temperature, long-range-ordered antiferromagnetic (AFM) states that are generally insulating, and high-temperature, disordered paramagnetic (PM) phases. The latter can be either insulating (predicted here for NaFeO3), or metallic (predicted here and previously observed in NaOsO3). Similar distinctions have been traditionally affected in strongly correlated models by the value used for Coulomb repulsion U. Here we show an alternative, strong-correlation-free (U=0) view suggesting that the distinction between insulating and metallic PM phases is governed by the competition between local magnetic moment disorder and the polymorphous distribution of off-center atomic displacements. Such parameter-free, energy-lowering symmetry breaking density functional calculations provide a framework for understanding metal-insulator behaviors across different quantum materials in terms of measurable local structural and magnetic parameters.

physics.comp-ph↗

arXiv2026

Symmetry breaking transforms strong to normal correlation and false metals to true insulators

Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories such as DFT often predict them to be (false) metals. Strong correlation becomes the recommended medicine. We point out that strong correlation can be mitigated by allowing DFT to lower the energy by breaking structural, magnetic or dipolar symmetries. Such local motifs are observed experimentally by local probes beyond the 'average structure' determined by X-Ray diffraction. Observed broken symmetries can arise from slow fluctuations that persist over the observation time or longer. The surprising fact is that when symmetry breaking motifs are used as input to electronic structure calculations, false metals are converted into real insulators without the recommended medicine of strong correlation. Consistently, DFT calculations that show energy lowering symmetry breaking correct most cases where DFT, even with advanced exchange-correlation functionals, previously missed the correct metal vs insulator designation. Total energy calculations distinguish systems that support energy-lowering symmetry breaking from those that do not. This approach distinguishes between paramagnetic insulating and metallic phases and shows mass enhancement in Mott metals. The reason is that symmetry breaking removes many of the degeneracies that exist in a symmetry-unbroken system, reducing significantly the need for strong correlation. If one chooses to ignore symmetry breaking, the persistent degeneracies often call for strong correlation treatment. Thus, symmetry breaking transforms strong to normal correlation and false metals to true insulators. This view sheds light on the historic controversy between Mott and Slater that still reverberates today.

cond-mat.mtrl-sci↗

arXiv2026

Upward band gap bowing and negative mixing enthalpy in multi-component cubic halide perovskite alloys

Physical properties intermediate between constituents of alloys can be achieved as downward convex positive bowing, upward concave negative bowing, or zero bowing. Such bowing effects are essential for band gap engineering in semiconductor alloys. Upward band gap bowing effects are rather rare, hindering the exploration on half of the available physical property space of alloys. Part of the this being a rare event is related to the need to stabilize an alloy with low mixing enthalpy, so it does not phase separate. In this paper we find via density functional theory that one can satisfy the simultaneous conditions of negative mixing enthalpy and upward band gap bowing in four-component ABX3 halide perovskite alloys in the cubic perovskite structure. Such perovskite alloys have the B-site occupied by a mixture of group IVB and IIB elements that have the IVB-s and IIB-s states in the valence bands and conduction bands, respectively, leaving the delocalized s states strongly repel each other. This s-s repulsion leads to the upward band gap bowing and negative mixing enthalpies simultaneously. Remarkably, we identify a perovskite alloy that has a band gap much larger than all its components. Analogous trends of upward band gap bowing and negative mixing enthalpy also appear in the corresponding three-component and two-component ABX3 halide perovskite alloys. These observations of upward band gap bowing and negative mixing enthalpy will significantly accelerate the design of stable upward band gap bowing alloys in a broad range of material families.

cond-mat.mtrl-sci↗

arXiv2026

Matter with apparent and hidden spin physics

Materials with interesting physical properties are often designed based on our understanding of the target physical effects. The physical properties can be either explicitly observed ("apparent") or concealed by the perceived symmetry ("hidden") but still exist. Both are enabled by specific symmetries and induced by certain physical interactions. Using the underlying approach of condensed matter theory of real materials (rather than schematic model Hamiltonians), we discuss apparent and hidden physics in real materials focusing on the properties of spin splitting and spin polarization. Depending on the enabling symmetries and underlying physical interactions, we classify spin effects into four categories with each having two subtypes; representative materials are pointed out. We then discuss the electric tunability and switch of apparent and hidden spin splitting and polarization in antiferromagnets. Finally, we extend "hidden effects" to views that are farsighted in the sense of resolving the correct atomistic and reciprocal symmetry and replaced by the incorrect higher symmetry. This framework could guide and enable systematic discovery of such intriguing effects.

cond-mat.mtrl-sci↗

arXiv2025

Tuning the magnetic properties of the spin-split antiferromagnet MnTe through pressure

The hexagonal antiferromagnet MnTe has attracted enormous interest as a prototypical example of a spin-compensated magnet in which the combination of crystal and spin symmetries lifts the spin degeneracy of the electron bands without the need for spin-orbit coupling, a phenomenon called non-relativistic spin splitting (NRSS). Subgroups of NRSS are determined by the specific spin-interconverting symmetry that connects the two opposite-spin sublattices. In MnTe, this symmetry is rotation, leading to the subgroup with spin splitting away from the Brillouin zone center, often called altermagnetism. MnTe also has the largest spontaneous magnetovolume effect of any known antiferromagnet, implying strong coupling between the magnetic moment and volume. This magnetostructural coupling offers a potential knob for tuning the spin-splitting properties of MnTe. Here, we use neutron diffraction with $\textit{in situ}$ applied pressure to determine the effects of pressure on the magnetic properties of MnTe and further explore this magnetostructural coupling. We find that applying pressure significantly increases the Néel temperature but decreases the ordered magnetic moment. We explain this as a consequence of strengthened magnetic exchange interactions under pressure, resulting in higher $T_\mathrm{N}$, with a simultaneous reduction of the local moment of individual Mn atoms, described here via density functional theory. This reflects the increased orbital hybridization and electron delocalization with pressure. These results show that the magnetic properties of MnTe can be controlled by pressure, opening the door to improved properties for spintronic applications through tuning via physical or chemical pressure.

cond-mat.mtrl-sci↗

arXiv2024

Energy-lowering symmetry breaking creates a flat-band insulator in paramagnetic Nb3Cl8

Ordinary band structure calculations of quantum materials often incorrectly predicted metallic, instead of insulating electronic structure, motivating Mott-Hubbard strong electron correlation as a gapping mechanism. More recently, allowing the formation of local structural symmetry breaking motifs in otherwise ordinary band theory was shown to lower the total energy while predicting insulating gaps when they are observed. An important counter example was recently pointed out whereby the flat band formed in Nb3Cl8 by symmetry breaking is by itself partially occupied, thus failing to account for the observed insulating state. It is shown here that a generalized symmetry breaking involving the cooperative structural and magnetic effects produces in mean-field-like density functional theory an energy lowering insulating phase.

cond-mat.mtrl-sci↗

arXiv2021

An upper and lower bound to the orientation-dependent linear Rashba spin-orbit coupling of two-dimensional hole gases in semiconductor quantum wells

Our recent study [Phys. Rev. B 103, 085309 (2021)] verified the existence of $\bf{k}$-linear Rashba spin-orbit coupling (SOC) of two-dimensional hole gases in quantum wells (QWs) which originates from a combination of heavy-hole-light-hole (HH-LH) mixing and direct dipolar coupling to the external electric field. However, the Rashba SOC dependence on QW orientations remains unclear. Here, we explore this dependence on QW orientations and uncover an upper and lower bound to the orientation-dependent $\bf{k}$-linear Rashba SOC along the [110]- and [111]- crystalline directions by performing atomistic pseudopotential calculations associated with theoretical analysis. The intrinsic HH-LH mixing at the Brillouin zone center, maximal in [110]-oriented quantum wells and minimal in [111]- and [001]-oriented QWs, plays an essential role. Remarkably, we find that only $\bf{k}$-cubic Rashba SOC exists in [111]-oriented QWs. These findings help understand the physical mechanism of the Rashba SOC dependence on QW orientations and provide a strategic prediction for experiments to realize the large Rashba SOC.

cond-mat.mes-hall↗

arXiv2021

The emergent linear Rashba spin-orbit coupling offering the fast manipulation of hole-spin qubits in germanium

The electric dipole spin resonance (EDSR) combining strong spin-orbit coupling (SOC) and electric-dipole transitions facilitates fast spin control in a scalable way, which is the critical aspect of the rapid progress made recently in germanium (Ge) hole-spin qubits. However, a puzzle is raised because centrosymmetric Ge lacks the Dresselhaus SOC, a key element in the initial proposal of the hole-based EDSR. Here, we demonstrate that the recently uncovered finite k-linear Rashba SOC of 2D holes offers fast hole spin control via EDSR with Rabi frequencies in excellent agreement with experimental results over a wide range of driving fields. We also suggest that the Rabi frequency can reach 500 MHz under a higher gate electric field or multiple GHz in a replacement by [110]oriented wells. These findings bring a deeper understanding for hole-spin qubit manipulation and offer design principles to boost the gate speed.

cond-mat.mes-hall↗

arXiv2020

Emergence of the strong tunable linear Rashba spin-orbit coupling of two-dimensional hole gases in semiconductor quantum

Two-dimensional hole gases in semiconductor quantum wells are promising platforms for spintronics and quantum computation but suffer from the lack of the $\bf{k}$-linear term in the Rashba spin-orbit coupling (SOC), which is essential for spin manipulations without magnetism and commonly believed to be a $\bf{k}$-cubic term as the lowest order. Here, contrary to conventional wisdom, we uncover a strong and tunable $\bf{k}$-linear Rashba SOC in two-dimensional hole gases (2DHG) of semiconductor quantum wells by performing atomistic pseudopotential calculations combined with an effective Hamiltonian for a model system of Ge/Si quantum wells. Its maximal strength exceeds 120 meVÅ, comparable to the highest values reported in narrow bandgap III-V semiconductor 2D electron gases, which suffers from short spin lifetime due to the presence of nuclear spin. We also illustrate that this emergent $\bf{k}$-linear Rashba SOC is a first-order direct Rashba effect, originating from a combination of heavy-hole-light-hole mixing and direct dipolar intersubband coupling to the external electric field. These findings confirm Ge-based 2DHG to be an excellent platform towards large-scale quantum computation.

cond-mat.mes-hall↗