arXiv subjects

Esmaeil Taghizadeh Sisakht

Publications and source records attributed to Esmaeil Taghizadeh Sisakht.

10 recordsLinked to original sources

arXiv2026

Gauge-Field-Mediated Symmetry Breaking of Matters Under Electromagnetic Fields and Its Impact on Spin Dynamics

When a condensed-matter system is subjected to external electromagnetic fields, the gauge-invariant formulation of physical operators must explicitly incorporate the gauge-field contribution. However, in the context of spin-orbit coupling (SOC), this gauge-field term is often regarded as negligible or merely additive compared to the canonical SOC, which is typically localized near atomic cores. Here, we demonstrate that the symmetry breaking and consequent spin dynamics are governed by the gauge-field term, without which the spins remain symmetry-constrained. We perform real-time time-dependent density functional theory calculations to investigate spin-orbit dynamics, focusing on representative cases with mirror, glide, and screw-rotational symmetry. We demonstrate that when the gauge-field term in the time-dependent Hamiltonian perturbs the symmetry of the canonical term, a dynamical spin state gradually develops during the time evolution, beyond the symmetry-frozen states. We suggest that, for nonequilibrium spin-orbit dynamics, the gauge-invariant formulation of SOC is not only formally required but also quantitatively essential, even for a weak external field.

cond-mat.mtrl-sci↗

arXiv2026

Current-Driven Symmetry Breaking and Spin-Orbit Polarization in Chiral Wires

The spin dynamics of electrons in chiral molecular systems remain a topic of intense interest, particularly regarding whether geometric chirality inherently induces spin polarization in current-carrying electrons. In this work, we employ ab initio real-time time-dependent density functional theory (rt-TDDFT) to directly simulate the interplay between charge current, spin, and orbital. This real-time tracking extends beyond perturbative treatments, and we analyze how nonequilibrium currents effectively lift the symmetry constraints of screw rotation and time-reversal symmetry. We find that the emergence of spin and orbital angular momenta is dynamically correlated with a concomitant loss of translational (linear) momentum, which we interpret as an intrinsic consequence of current-driven symmetry lowering. The implications of this mechanism for chirality-induced spin selectivity and spintronic device design are discussed.

physics.comp-ph↗

arXiv2025

Spin and Orbital Angular Momentum Polarization in Thouless Topological Charge Pumping

Quantized charge pumping in one-dimensional chiral wires has been widely studied in the context of topological physics in a (1+1)-dimensional synthetic space, yet the role of orbital and spin degrees of freedom in such topological pumps remains largely unexplored. Here, we examine how the topologically quantized charge pump in insulators generates spin polarizations, and assess whether this mechanism may offer distinct insight into the widely known spin-selective transport in chiral wires-commonly referred to as chirality-induced spin selectivity. We performed time-dependent Schrodinger equations of multi-orbital tight-binding Hamiltonians driven by a circularly polarized electric field. Our main findings are twofold. First, the intrinsic screw-like geometry of the system generates a distinctive winding structure governed by a single control parameter, in contrast to conventional adiabatic pumping mechanisms that require at least two independently modulated parameters, thereby providing a clear interpretation of one-dimensional pumping in terms of the topological structure in a (1+1)-dimensional Brillouin zone. Second, while the energy gap remains open throughout the pumping cycle, the Berry-phase driven real-time dynamics of the charge flow induces a nonequilibrium orbital polarization. Through spin-orbit coupling, this orbital response is partially converted into spin polarization whose direction is determined by the current and chirality. On the analogy between the synthetic (1+1)- and 2-dimensional topological insulators, we suggest that non-trivial spin-orbital dynamics may accompany the anomalous quantum charge Hall states of even-dimensional real materials.

cond-mat.mes-hall↗

arXiv2025

Multistate Control of Nonlinear Photocurrents in Optoferroelectrics via phase manipulation of light field

Ultrafast optical control of ferroelectricity based on short and intense light can be utilized to achieve accurate manipulations of ferroelectric materials, which may pave a basis for future breakthrough in nonvolatile memories. Here, we demonstrate that phase manipulation of electric field in the strong field sub-cycle regime induces a nonlinear injection current, efficiently coupling with the topology of band structure and enabling dynamic reversal of both current and polarization. Our time-dependent first-principles calculations reveal that tuning the phase of linearly or circularly polarized light through time-varying chirp, or constant carrier envelop phases within sub-laser-cycle dynamics effectively breaks the time-reversal symmetry, allowing the control over current and electronic polarization reversal over multi-ferroelectric states. Our time- and momentum-resolved transverse current analysis reveal the significance of Berry curvature higher order poles in the apparent association between the odd (even) orders of Berry curvature multipoles to odd (even) pseudo-harmonics in driving polarization dynamics reversal. We suggest that these phase manipulations of short pulse waveform may lead to unprecedented accurate control of nonlinear photocurrents and polarization states, which facilitate the development of precise ultrafast opto-ferroelectric devices.

cond-mat.mtrl-sci↗

arXiv2022

Enhanced thermoelectric properties in phosphorene nanorings

Using the tight-binding approach, we investigate the thermoelectric (TE) properties of rectangular phosphorene nanorings for both symmetrically and asymmetrically attaching to phosphorene nanoribbon leads. We design our phosphorene-based nanostructures to enhance the TE performance in the absence and the presence of perpendicular magnetic fields. Our results show that when zigzag phosphorene nanoribbons (ZPNRs) are coupled symmetrically to rectangular rings, a comparatively large band gap is induced in the electronic conductance due to the suppression of the contribution of edge states. This gives rise to a remarkable increase in the thermopower response compared to the case of pristine ZPNRs. More intriguingly, we found that though the maximum power factor in this system is about the same as the one for its ZPNR counterpart, the much smaller electronic thermal conductance of this phosphorene-based nanostructure can remarkably contribute to the improvement of the figure of merit. Also, we found that the symmetry/asymmetry of our designed nanostructures, the geometrical characteristics of the ring, and the magnetic flux are three important factors that control the thermoelectric properties of phosphorene quantum rings. Our numerical calculations show that by changing the magnetic flux through the nanoring, a drastic increase in the thermopower is observed near an antiresonance point. We demonstrate the tunability of the thermopower and the possibility to switch on and off the TE response of phosphorene nanorings with the magnetic flux. Moreover, for asymmetric connection configurations with armchair-edged leads, we found that though the thermopower is almost intact, a remarkable reduction of the electronic thermal conductance can lead to a notable improvement in the figure of merit. Our results suggest phosphorene nanorings as promising candidate nanostructures for TE applications.

cond-mat.mes-hall↗

arXiv2022

The overlooked role of band-gap parameter in characterization of Landau levels in a gapped phase semi-Dirac system: the monolayer phosphorene case

Two-dimensional gapped semi-Dirac (GSD) materials are systems with a finite band gap that their charge carriers behave relativistically in one direction and Schrödinger-like in the other. In the present work, we show that besides the two well-known energy bands features (curvature and chirality), the band-gap parameter also play a crucial role in the index- and magnetic field-dependence of the Landau levels (LLs) in a GSD system. We take the monolayer phosphorene as a GSD representative example to explicitly provide physical insights into the role of this parameter in determining the index- and magnetic field-dependence of LLs. We derive an effective one-dimensional Schrödinger equation for charge carriers in the presence of a perpendicular magnetic field and argue that the form of its effective potential is clearly sensitive to a dimensionless band-gap that is tunable by structural parameters. The theoretical magnitude of this effective gap and its interplay with oval shape $k$-space cyclotron orbits resolve the seeming contradiction in determining the type of the quantum Hall effect in the pristine monolayer phosphorene. Our results strongly confirm that the dependence of LLs on the magnetic field in this GSD material is as conventional two-dimensional semiconductor electron gases up to a very high field regime. Using the strain-induced gap modification scheme, we show the field dependence of the LLs continuously evolves into $B^{2/3}$ behavior, which holds for a gapless semi-Dirac system. The highlighted role of the band-gap parameter may affect the consequences of the band anisotropy in the physical properties of a GSD material, including magnetotransport, optical conductivity, dielectric function, and thermoelectric performance.

cond-mat.mes-hall↗

arXiv2021

Al$_2$B$_2$ and AlB$_4$ monolayers: emergence of multiple two-dimensional Dirac nodal line semimetals with novel properties

Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in developing nanoscale devices. Despite the prediction of the Dirac/Weyl points in a wide variety of 2D candidates, materials featuring topological nodal lines are still in great scarcity. Herein, we predict two stable thinnest films of aluminum diboride with hyper- and hypo-stoichiometries of Al$_2$B$_2$ and AlB$_4$ as new 2D nonmagnetic Dirac nodal line semimetals (NLSMs) which promise to offer many novel features. Our elaborate electronic structure calculations combined with analytical studies reveal that, in addition to the multiple Dirac points, these 2D configurations host various type-I closed nodal lines (NLs) around the Fermi level, all of which are semimetal states protected by the time-reversal and in-plane mirror symmetries. The most intriguing NL in Al$_2$B$_2$ encloses the K point and crosses the Fermi level with a considerable dispersion, thus providing a fresh playground to explore exotic properties in dispersive Dirac nodal lines. More strikingly, in the case of 2D superconductor AlB$_4$ which exhibits a high transition temperature, we provide the first evidence for a set of 2D nonmagnetic open type-II NLs in weak spin-orbit coupling limit, coinciding with closed type-I NLs near the Fermi level. The coexistence of superconductivity and nontrivial band topology in AlB$_4$ not only makes it a promising material to exhibit novel topological superconducting phases, but also the rather large energy dispersion of type-II nodal lines in this configuration, may offer a distinguished platform for realization of novel topological features in two-dimensional limit.

cond-mat.mes-hall↗

arXiv2018

Topological phase transition in GeSnH$_2$ induced by biaxial tensile strain: A tight-binding study

An effective tight-binding (TB) Hamiltonian for monolayer GeSnH$_2$ is proposed which has an inversion-asymmetric honeycomb structure. The low-energy band structure of our TB model agrees very well with previous {\it ab initio} calculations under biaxial tensile strain. We predict a phase transition upon 7.5\% biaxial tensile strain in agreement with DFT calculations. Upon 8.5\% strain the system exhibits a band gap of 134 meV, suitable for room temperature applications. The topological nature of the phase transition is confirmed by: 1)the calculation of the $\mathbb{Z}_2$ topological invariant, and 2)quantum transport calculations of disordered GeSnH$_2$ nanoribbons which allows us to determine the universality class of the conductance fluctuations.

cond-mat.mes-hall↗

arXiv2017

A tight-binding investigation of biaxial strain induced topological phase transition in GeCH$_3$

We propose a tight-binding (TB) model, that includes spin-orbit coupling (SOC), to describe the electronic properties of methyl-substituted germanane (GeCH$_3$). This model gives an electronic spectrum in agreement with first principle results close to the Fermi level. Using the $\mathbb{Z}_2$ formalism, we show that a topological phase transition from a normal insulator (NI) to a quantum spin Hall (QSH) phase occurs at 11.6\% biaxial tensile strain. The sensitivity of the electronic properties of this system on strain, in particular its transition to the topological insulating phase, makes it very attractive for applications in strain sensors and other microelectronic applications.

cond-mat.mtrl-sci↗

arXiv2015

Scaling laws for band gaps of phosphorene nanoribbons: A tight-binding calculation

In this study, we analyze the band structure, the state characterization, and electronic transport of monolayer black phosphorus (phosphorene) zigzag nanoribbons (zPNRs) and armchair nanoribbons (aPNRs), using five-parameter tight-binding (TB) approximation. In zPNRs, the ratio of the two dominant hopping parameters indicates the possibility of a relativistic dispersion relation and the existence of a pair of separate quasi-flat bands at the Fermi level. Moreover, the corresponding states are edge localized if their bands are well separated from the valence and conduction bands. We also investigated the scaling laws of the band gaps versus ribbon widths for the armchair and zigzag phosphorene nanoribbons. In aPNRs, the transverse electric field along the ribbon width enhances the band gap closure by shifting the energy of the valence and conduction band edge states. For zPNRs, a gap occurs at the middle of the relatively degenerate quasi-flat bands; thus, these ribbons are a promising candidate for future field-effect transistors.

cond-mat.mes-hall↗