Materials Literature
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We investigate chemical control of the electronic, optical, and topological properties of two-dimensional \ce{Si2X2Te2} (\ce{X} = \ce{B}, \ce{Al}, \ce{Ga}, and \ce{In}) monolayers using first-principles calculations. All compounds are dynamically stable semiconductors, with their vibrational and electronic properties…
Electrically tunable nonlinear optical responses at the nanoscale remain challenging to achieve because conventional nonlinear materials lack the combination of large susceptibility, nanoscale confinement, and in situ reconfigurability. Here we report electric-field-induced second harmonic (EFISH) generation from a na…
Raman scattering measurements confirmed the theoretical prediction that the structural phase transition from the achiral tetragonal to the chiral tetragonal phase, which occurs near 400 K, is induced by a doubly degenerate soft phonon at the Z point of the Brillouin zone. In the low-temperature chiral phase, the soft…
Ultrafast photoexcitation offers a controllable route to steer structural dynamics in solids, yet predicting how nonequilibrium electronic excitation drives lattice motion across extended spatial and temporal scales remains a major computational challenge. Here we introduce time-dependent ab-initio propagation with el…
Recently, it was shown that additional material constants of strain gradient elasticity (SGE) can be identified for brittle and quasi-brittle materials based on the analysis of experimental data on the crack size effect. In the present paper, we perform precise numerical simulations within SGE and derive regression re…
{Multislice electron ptychography commonly accounts for inelastic scattering by including an absorptive object potential in the reconstruction forward model that attenuates the elastic signal. However, it remains unclear how the reconstruction is quantitatively impacted by thermal scattering. Here, we use the quantum…
Enrico Fermi in 1932 used classical Gauss equation to derive the Coulomb density--density interaction from the longitudinal electromagnetic potential. In this work we extend the Fermi procedure to the transverse component of the vector potential. By using a fully quantum canonical transformation, we replace the transv…
It is a long-established rule for classical ferroelectricity that any ferroelectric crystal must adopt one of the 10 specific polar point groups. Here we predict a unique type of ferroelectricity that can be generated in some crystals belonging to nonpolar noncentrosymmetric groups. This principle can be applicable to…
Recent transport experiments reported a quantum spin Hall insulator phase in monolayer 1T-TaIrTe$_4$ gated away from charge neutrality. This phase is not predicted by band structure calculations and has been attributed to an electronic instability induced by strong correlations at a putative van Hove singularity. Here…
A first-principles and device-level study of the quasi-two-dimensional transition-metal chalcogenide Mo$_2$SeTe$_3$ is performed. The material is found to be a weak topological semiconductor with a finite bulk band gap and symmetry-protected Dirac surface states, indicating strong potential for next-generation low-pow…
The dramatic slowing down of structural relaxation in supercooled liquids is accompanied by the emergence of dynamic heterogeneity. A monotonically increasing dynamical correlation length, measured at the $α$-timescale, is one of the remarkable features of this phenomenon. Here we show that this picture is incomplete:…
We study the phase of the coupling between magnons and surface acoustic wave (SAW) phonons in magnetic thin films. The coupling constant changes from a real to a complex number as the external magnetic field is reduced. Below a transition field, the imaginary coupling constant allows SAW phonons to couple to overdampe…
Zinc oxide (ZnO), a wide-band-gap semiconductor with mature growth techniques, is a promising host for optically active quantum spins. Yet, optically active quantum defects in ZnO remain largely unexplored. Here, we identify and characterize a family of double substitutional impurities in ZnO, formed by main-group don…
The perpendicular Spin Transfer Torque Magnetic Random Access Memory is one of the most promising emerging non-volatile memory technologies, based on ultra-thin magnetic tunnel junctions. However, as these devices are limited by their thermal stability factor at technological nodes smaller than 20 nm, their scalabilit…
Computing the formation free energies of metastable defects at finite temperature remains challenging due to anharmonicity, the multiplicity of basins and the frequent occurrence of migration events. Using the previously introduced constrained Bayesian Adaptive Biasing Force method (BABFc), we establish a practical th…
Monolayer transition metal dichalcogenides (TMDs) combine a direct bandgap, strongly bound excitons, and pronounced second-order optical nonlinearity, which makes them promising materials for ultrathin optoelectronic and nanophotonic devices. However, their optical performance is often degraded by environmental exposu…
The Trachenko-Zaccone equation provides a compact nonlinear dynamical framework for describing non-Debye relaxation in disordered condensed matter. Originally developed to rationalize stretched- and compressed-exponential relaxation in liquids and glasses from the dynamics of interacting local relaxation events, the s…
Polar liquid crystals - fluid phases in which molecular dipoles organise into ferro- or antiferroelectric states - present a highly constrained molecular design space, where small changes can entirely suppress polar organisation. Here we demonstrate, contrary to expectations, that installation of a methyl group in the…
Nonlinear Hall effects provide a powerful probe of quantum geometry in solids and enable rectification phenomena beyond the constraints of linear response. In this Letter, we predict a \emph{layer nonlinear Hall effect} (LNHE) in stacked bilayer systems composed of nonmagnetic or antiferromagnetic materials with a van…
Altermagnets have attracted intensive attention recently, owing to their unique combination of zero net magnetic moment of antiferromagnets and momentum space spin-splitting of ferromagnets. Herein, we systematically explore monolayer altermagnetic Ti$_2$XX' (X/X' = F, Cl, Br, I) materials for novel electronic propert…