arXiv subjects

Daniel Bennett

Publications and source records attributed to Daniel Bennett.

34 records · Page 2Linked to original sources

arXiv2024

2D Nitride Ordered Alloys: A Novel Class of Ultra-Wide Bandgap Semiconductors

Ultra-wide bandgap (UWBG) semiconductors are poised to transform power electronics by surpassing the capabilities of established wide bandgap materials, such as GaN and SiC, owing to their capability to operate at higher voltage, frequency, and temperature ranges. While bulk group-III nitrides and their alloys have been extensively studied in the UWBG realm, their two-dimensional counterparts remain unexplored. Here, we examine the stability and electronic properties of monolayers of ordered boron-based group-III nitride alloys with general formula BxM1-xN, where M = Al, Ga. On the basis of ab initio calculations we identify a number of energetically and dynamically stable structures. Instrumental to their stability is a previously overlooked out-of-plane displacement (puckering) of atoms, which induces a polar ordering and antiferroelectric ground state. Our findings reveal the energy barrier between metastable ferroelectric states is lowered by successive switching of out-of-plane displacements through an antiferroelectric state.

cond-mat.mtrl-sci↗

arXiv2024

Band structure engineering using a moiré polar substrate

Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moiré substrate for band structure engineering. Small-angle-twisted bilayer BN is endowed with periodically arranged up and down polar domains, which imprints a periodic electrostatic potential on a target two-dimensional (2D) material placed on top. As a proof of concept, we use Bernal bilayer graphene as the target material. The resulting modulation of the band structure appears as superlattice resistance peaks, tunable by varying the twist angle, and Hofstadter butterfly physics under a magnetic field. Additionally, we demonstrate the tunability of the moiré potential by altering the dielectric thickness underneath the twisted BN. Finally, we find that near-60°-twisted bilayer BN provides a unique platform for studying the moiré structural effect without the contribution from electrostatic moiré potentials. Tunable moiré polar substrates may serve as versatile platforms to engineer the electronic, optical, and mechanical properties of 2D materials and van der Waals heterostructures.

cond-mat.mes-hall↗

arXiv2024

Twisted bilayer graphene revisited: minimal two-band model for low-energy bands

An accurate description of the low-energy electronic bands in twisted bilayer graphene (tBLG) is of great interest due to their relation to correlated electron phases, such as superconductivity and Mott-insulator behavior at half-filling. The paradigmatic model of Bistritzer and MacDonald [PNAS 108, 12233 (2011)], based on the moiré pattern formed by tBLG, predicts the existence of "magic angles" at which the Fermi velocity of the low-energy bands goes to zero, and the bands themselves become dispersionless. Here, we reexamine the low-energy bands of tBLG from the ab initio electronic structure perspective, motivated by features related to the atomic relaxation in the moiré pattern, namely circular regions of AA stacking, triangular regions of AB/BA stacking and domain walls separating the latter. We find that the bands are never perfectly flat and the Fermi velocity never vanishes, but rather a "magic range" exists where the lower band becomes extremely flat and the Fermi velocity attains a non-zero minimum value. We propose a simple $(2+2)$-band model, comprised of two different pairs of orbitals, both on a honeycomb lattice: the first pair represents the low-energy bands with high localization at the AA sites, while the second pair represents highly dispersive bands associated with domain-wall states. This model gives an accurate description of the low-energy bands with few (13) parameters which are physically motivated and vary smoothly in the magic range. In addition, we derive an effective two-band hamiltonian which also gives an accurate description of the low-energy bands. This minimal two-band model affords a connection to a Hubbard-like description of the occupancy of sub-bands and can be used a basis for exploring correlated states.

cond-mat.mes-hall↗

arXiv2024

Asymmetric dynamical charges in two-dimensional ferroelectrics

Ferroelectricity is commonly understood in terms of dynamical charges, which represent the dipole moments generated by atomic displacements or the forces induced by electric fields. In ferroelectrics with a high degree of symmetry, the dynamical charges are typically symmetric tensors, and can be visualized as ellipsoids. In van der Waals (vdW) materials which break centrosymmetry, a new type of ferroelectricity arises which differs greatly from conventional ferroelectrics. The polarization is purely electronic, arising from an interlayer charge transfer, and most of the polarization generated is perpendicular to atomic motion. We show that the unconventional properties of vdW ferroelectrics are manifested in their dynamical charges, which exhibit spatial modulation and intrinsic asymmetry. Dynamical charges in vdW ferroelectrics, and more generally, any strongly anisotropic ferroelectric, can be visualized as deformable, non-ideal ellipsoids dependent on the atomic configuration. Furthermore, we show that, due to the mixed electrostatic boundary conditions employed for two-dimensional materials, non-diagonal dynamical charges in 2D materials are always asymmetric.

cond-mat.mtrl-sci↗

arXiv2024

Photo-induced electronic and spin topological phase transitions in monolayer bismuth

Ultrathin bismuth exhibits rich physics including strong spin-orbit coupling, ferroelectricity, nontrivial topology, and light-induced structural dynamics. We use \textit{ab initio} calculations to show that light can induce structural transitions to four transient phases in bismuth monolayers. These light-induced phases exhibit nontrivial topological character, which we illustrate using the recently introduced concept of spin bands and spin-resolved Wilson loops. Specifically, we find that the topology changes via the closing of the electron and spin band gaps during photo-induced structural phase transitions, leading to distinct edge states. Our study provides strategies to tailor electronic and spin topology via ultrafast control of photo-excited carriers and associated structural dynamics.

cond-mat.mtrl-sci↗

arXiv2023

Theory of polarization textures in crystal supercells

Recently, topologically nontrivial polarization textures have been predicted and observed in nanoscale systems. While these polarization textures are interesting and promising in terms of applications, their topology in general is yet to be fully understood. For example, the relation between topological polarization structures and band topology has not been explored, and polar domain structures are typically considered in topologically trivial systems. In particular, the local polarization in a crystal supercell is not well-defined, and typically calculated using approximations which do not satisfy gauge invariance. Furthermore, local polarization in supercells is typically approximated using calculations involving smaller unit cells, meaning the connection to the electronic structure of the supercell is lost. In this work, we propose a definition of local polarization which is gauge invariant and can be calculated directly from a supercell without approximations. We show using first-principles calculations for commensurate bilayer hexagonal boron nitride that our expressions for local polarization give the correct result at the unit cell level, which is a first approximation to the local polarization in a moiré superlattice. We also illustrate using an effective model that the local polarization can be directly calculated in real space. Finally, we discuss the relation between polarization and band topology, for which it is essential to have a correct definition of polarization textures.

cond-mat.mtrl-sci↗

arXiv2023

Polar meron-antimeron networks in strained and twisted bilayers

Out-of-plane polar domain structures have recently been discovered in strained and twisted bilayers of inversion symmetry broken systems such as hexagonal boron nitride. Here we show that this symmetry breaking also gives rise to an in-plane component of polarization, and the form of the total polarization is determined purely from symmetry considerations. The in-plane component of the polarization makes the polar domains in strained and twisted bilayers topologically non-trivial, forming a network of merons and antimerons (half-skyrmions and half-antiskyrmions). For twisted systems, the merons are of Bloch type whereas for strained systems they are of Néel type. We propose that the polar domains in strained or twisted bilayers may serve as a platform for exploring topological physics in layered materials and discuss how control over topological phases and phase transitions may be achieved in such systems.

cond-mat.mtrl-sci↗

arXiv2022

Generalized relation between electromechanical responses at fixed voltage and fixed electric field

We present a general relation between the electromechanical couplings of infinitesimal strain and electric field to arbitrary order, measured at fixed voltage and at fixed electric field. We show that the improper response at fixed field can be written as the strain derivative of the $n^{\text{th}}$ order susceptibility tensor, and the proper response at fixed voltage drop can be written as the response at fixed field plus corrections for dilations and 90$^{\circ}$ rotations induced by strain. Our theory correctly reproduces the proper piezoelectric response and we go beyond with the electrostrictive response. We present first-principles calculations of the improper electrostrictive response at fixed field, and illustrate how the correction is used to obtain the proper response at fixed voltage. This distinction is of high importance given the recent interest in giant electrostrictors exhibiting electromechanical responses as large as the piezoelectric ones.

cond-mat.mtrl-sci↗

arXiv2022

Theory of polar domains in moiré heterostructures

The discovery of unconventional ferroelectric behavior in twisted bilayers has prompted the consideration of moiré heterostructures as polar materials. However, misconceptions about the nature and origin of the observed ferroelectricity indicate that a better theoretical understanding of the polar properties of moiré heterostructures is needed. In this paper, it is proposed, and verified with first-principles calculations, that all moiré heterostructures exhibit an out-of-plane moiré polar domain (MPD) structure. In transition metal dichalcogenide bilayers, an interlayer charge transfer occurs due to the change in stacking arrangements throughout the moiré superlattice, leading to a local out-of-plane dipole moment, with the magnitude and shape of the MPDs being dominated by the chalcogen atoms. While the MPDs in all heterostructures are sensitive to the moiré period, it is only in the homo-bilayers that they can be tuned with an out-of-plane electric field. The misconceptions about ferroelectricity in moiré heterostructures are addressed, and it is proposed that the only scenario in which the MPDs can be considered ferroelectric domains is via a global van der Waals sliding by one third of a unit cell in a homo-bilayer. Finally, a general theoretical discussion of the polar properties of moiré heterostructures is provided.

cond-mat.mes-hall↗

arXiv2022

Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces

The phenomenological theory for the polar instability giving rise to a two-dimensional electron gas at perovskite interfaces is hereby extended to include the coupling to perovskite tilts. A Landau theory for homogeneous tilts is first explored, setting the scene for the further, more realistic Landau-Ginzburg theory describing varying tilt amplitudes across a thin film. The theory is also generalized to account for the response to an applied electric field normal to the interface, which allows a finer control on phase transitions. The conventionally described physics of a single metal-insulator transition is substantially enriched by the coupling, the model describing various scenarios with one or two transitions, possibly continuous or discontinuous. First-principles calculations permit the estimation of the parameters defining the model, which have been calculated for the interface between lanthanum aluminate and strontium titanate.

cond-mat.mtrl-sci↗

arXiv2022

Tunable photostriction of halide perovskites through energy dependent photoexcitation

Halide perovskites exhibit giant photostriction, that is, volume or shape changes upon illumination. However, the microscopic origin of this phenomenon remains unclear and there are experimental reports of both light-induced lattice expansion and contraction. In this paper we establish a general method, based on first-principles calculations and molecular orbital theory, which provides a microscopic picture of photostriction in insulators based on the orbital characters of their electronic bands near the Fermi level. For lead-halide perovskites, we find that different valence states have different bonding characters, leading to opposing strengthening or weakening of bonds depending on the photoexcitation energy. The overall trend is that light induces lattice contraction at low excitation energies, while giant lattice expansion occurs at high excitation energies, rationalizing experimental reports.

cond-mat.mtrl-sci↗

arXiv2021

Electrically tunable stacking domains and ferroelectricity in moiré superlattices

It is well known that stacking domains form in moiré superlattices due to the competition between the interlayer van der Waals forces and intralayer elastic forces, which can be recognized as polar domains due to the local spontaneous polarization in bilayers without centrosymmetry. We propose a theoretical model which captures the effect of an applied electric field on the domain structure. The coupling between the spontaneous polarization and field leads to uneven relaxation of the domains, and a net polarization in the superlattice at nonzero fields, which is sensitive to the moiré period. We show that the dielectric response to the field reduces the stacking energy and leads to softer domains in all bilayers. We then discuss the recent observations of ferroelectricity in the context of our model.

cond-mat.mes-hall↗

arXiv2020

Flexoelectric radial polarization of single-walled nanotubes from first-principles

Flexoelectricity is the polar response of an insulator to strain gradients such as bending. While the size dependence of this effect makes it weak in bulk systems in comparison to piezoelectricity, it suggests that it plays a bigger role in nanoscale systems such as thin films and nanotubes (NTs). In this paper we demonstrate using first-principles calculations that the walls of carbon nanotubes (CNTs) and transition metal dichalcogenide nanotubes (TMD NTs) are polarized in the radial direction, the strength of the polarization increasing as the size of the NT decreases. For CNTs and TMD NTs with chiral indices $(n,m)$, the radial polarization of the walls $P_R$ starts to diverge below $ C(n,m)/a = \sqrt{n^2 +nm + m^2} \sim 10$, where $C(n,m)$ is the circumference of the NT and $a$ is the lattice constant of the 2D monolayer. For CNTs, $P_R$ drops to zero above this value but for TMD NTs there is a non-zero polarization above this value, which is an ionic rather than electronic effect. The size dependence of $P_R$ in the TMD NTs is interesting: it increases gradually and reaches a maximum of $P_R \sim 100 \ \text{C/cm}^2$ at $C(n,m)/a \sim 15$, then decreases until $C(n,m)/a \sim 10$ where it starts to diverge. Measurements of the radial strain on the chalcogen atoms with respect to the 2D monolayers shows that this polarization is the result of a significantly larger strain on the outer bonds than the inner bonds, but did not offer an explanation for the peculiar size dependence. These results suggest that while the walls of smaller CNTs and TMD NTs are polarized, the walls of larger TMD NTs are also polarized due to a difference in strain on the inner and outer atoms in the walls. This result may prove useful for the application of NTs for screening in liquid or biological systems.

cond-mat.mes-hall↗

arXiv2019

Electrostatics and domains in ferroelectric superlattices

The electrostatics arising in ferroelectric/dielectric two-dimensional heterostructures and superlatitices is revisited here within a simplest Kittel model, in order to define a clear paradigmatic reference for domain formation. The screening of the depolarizing field in isolated ferroelectric or polar thin films via the formation of 180$^{\circ}$ domains is well understood, whereby the width of the domains $w$ grows as the square-root of the film thickness $d$, following Kittel's law, for thick enough films ($w\ll d$). This behavior is qualitatively unaltered when the film is deposited on a dielectric substrate, sandwiched between dielectrics, and even in a superlattice setting, with just a suitable renormalisation of Kittel's length. As $d$ decreases, $w(d)$ deviates from Kittel's law, reaching a minimum and then diverging onto the mono-domain limit for thin enough films, always assuming a given spontaneous polarization $P$ of the ferrolectric, only modified by linear response to the depolarizing field. In most cases of experimental relevance $P$ would vanish before reaching that thin-film regime. This is not the case for superlattices. Unlike single films, for which the increase of the dielectric constant of the surrounding medium pushes the deviation from the Kittel's regime to lower values of $d$, there is a critical value of the relative thickness of ferroelectric/dielectric films in superlattices beyond which that behavior is reversed, and which defines the separation between strong and weak ferroelectric coupling in superlattices.

cond-mat.mes-hall↗

arXiv2016

A dynamical definition of f.g. virtually free groups

We show that the class of finitely generated virtually free groups is precisely the class of demonstrable subgroups for R. Thompson's group $V$. The class of demonstrable groups for $V$ consists of all groups which can embed into $V$ with a natural dynamical behaviour in their induced actions on the Cantor space $\mathfrak{C}_2 := \left\{0,1\right\}^ω$. There are also connections with formal language theory, as the class of groups with context-free word problem is also the class of finitely generated virtually free groups, while R. Thompson's group $V$ is a candidate as a universal $co\mathcal{CF}$ group by Lehnert's conjecture, corresponding to the class of groups with context free co-word problem (as introduced by Holt, Rees, Röver, and Thomas). Our main reults answers a question of Berns-Zieze, Fry, Gillings, Hoganson, and Matthews, and separately of Bleak and Salazar-Díaz, and it fits into the larger exploration of the class of $co\mathcal{CF}$ groups as it shows that all four of the known closure properties of the class of $co\mathcal{CF}$ groups hold for the set of finitely generated subgroups of $V.$

math.GR↗

arXiv2013

A measurement of the energy and timing resolution of GlueX Forward Calorimeter using an electron beam

The performance of the GlueX Forward Calorimeter was studied using a small version of the detector and a variable energy electron beam derived from the Hall B tagger at Jefferson Lab. For electron energies from 110 MeV to 260 MeV, which are near the lower-limits of the design sensitivity, the fractional energy resolution was measured to range from 20% to 14%, which meets the design goals. The use of custom 250 MHz flash ADCs for readout allowed precise measurements of signal arrival times. The detector achieved timing resolutions of 0.38 ns for a single 100 mV pulse, which will allow timing discrimination of photon beam bunches and out-of-time background during the operation of the GlueX detector.

physics.ins-det↗