arXiv subjects

Daniel T. Larson

Publications and source records attributed to Daniel T. Larson.

32 records · Page 2Linked to original sources

arXiv2020

Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation

The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations over both the electron and phonon momenta, both of which span the Brillouin zone of the crystal, independently. We present here an ab initio method for efficiently calculating electron-phonon mediated transport properties by dramatically accelerating the computation of the double integrals with a dual interpolation technique that combines maximally localized Wannier functions with symmetry-adapted plane waves. The performance gain in relation to the current state-of-the-art Wannier-Fourier interpolation is approximately 2n_s \times M, where n_s is the number of crystal symmetry operations and M, a number in the range 5 - 60, governs the expansion in star functions. We demonstrate with several examples how our method performs some ab initio calculations involving electron-phonon interactions.

cond-mat.mtrl-sci↗

arXiv2020

Consistency between ARPES and STM measurements on SmB$_6$

Strongly correlated topological surface states are promising platforms for next-generation quantum applications, but they remain elusive in real materials. The correlated Kondo insulator SmB$_6$ is one of the most promising candidates, with theoretically predicted heavy Dirac surface states supported by transport and scanning tunneling microscopy (STM) experiments. However, a puzzling discrepancy appears between STM and angle-resolved photoemission (ARPES) experiments on SmB$_6$. Although ARPES detects spin-textured surface states, their velocity is an order of magnitude higher than expected, while the Dirac point -- the hallmark of any topological system -- can only be inferred deep within the bulk valence band. A significant challenge is that SmB$_6$ lacks a natural cleavage plane, resulting in ordered surface domains limited to 10s of nanometers. Here we use STM to show that surface band bending can shift energy features by 10s of meV between domains. Starting from our STM spectra, we simulate the full spectral function as an average over multiple domains with different surface potentials. Our simulation shows excellent agreement with ARPES data, and thus resolves the apparent discrepancy between large-area measurements that average over multiple band-shifted domains and atomically-resolved measurements within a single domain.

cond-mat.str-el↗

arXiv2020

Lithium intercalation in MoS$_2$ bilayers and implications for moiré flat bands

Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through first-principles calculations, tight-binding parameterization based on the Wannier transformation, and analysis of moiré band structures through an effective continuum model. The energetic stability of different intercalation sites for Li between layers of MoS$_2$ are classified according to the local coordination type and the number of vertically aligned Mo atoms, suggesting that the Li atoms will cluster in certain regions of the moiré superlattice. The proximity of a Li atom has a dramatic influence on the interlayer interaction between sulfur atoms, deepening the moiré potential well and leading to better isolation of the flat bands in the energy spectrum. These results point to the usefulness for the use of chemical intercalation as a powerful means for controlling moiré flat-band physics in 2D semiconductors.

cond-mat.mes-hall↗

arXiv2020

Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides

Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including charge density waves (CDW) in a $\sqrt{13}\times\sqrt{13}$ supercell pattern in TaS$_2$ and TaSe$_2$, and a possible excitonic insulating phase in TiSe$_2$. These properties make the T-TMDCs desirable components of layered heterostructure devices. In order to predict the emergent properties of combinations of different layered materials, one needs simple and accurate models for the constituent layers which can take into account potential effects of lattice mismatch, relaxation, strain, and structural distortion. Previous studies have developed ab initio tight-binding Hamiltonians for H-type TMDCs [arXiv:1709.07510]. Here we extend this work to include T-type TMDCs. We demonstrate the capabilities of our model using three example systems: a 1-dimensional sinusoidal ripple, the 2$\times$2 CDW in TiSe$_2$, and the $\sqrt{13}\times\sqrt{13}$ CDW in TaS$_2$. Using the technique of band unfolding we compare the electronic structure of the distorted crystals to the pristine band structure and find excellent agreement with direct DFT calculations, provided the magnitude of the distortions remains in the linear regime.

cond-mat.mes-hall↗

arXiv2019

Effects of Lithium Intercalation in Twisted Bilayer Graphene

We investigate the effects of lithium intercalation in twisted bilayers of graphene, using first-principles electronic structure calculations. To model this system we employ commensurate supercells that correspond to twist angles of 7.34$^\circ$ and 2.45$^\circ$. From the energetics of lithium absorption we demonstrate that for low Li concentration the intercalants cluster in the AA regions with double the density of a uniform distribution. The charge donated by the Li atoms to the graphene layers results in modifications to the band structure that can be qualitatively captured using a continuum model with modified interlayer couplings in a region of parameter space that has yet to be explored either experimentally or theoretically. Thus, the combination of intercalation and twisted layers simultaneously provides the means for spatial control over material properties and an additional knob with which to tune moiré physics in twisted bilayers of graphene, with potential applications ranging from energy storage and conversion to quantum information.

cond-mat.mes-hall↗

arXiv2019

Giant enhancement of interlayer exchange in an ultrathin 2D magnet

Following the recent isolation of monolayer CrI3, there has been a surge of new two-dimensional van der Waals magnetic materials, whose incorporation in van der Waals heterostructures offers a new platform for spintronics, proximity magnetism, and quantum spin liquids. A primary question in this burgeoning field is how exfoliating crystals to the few-layer limit influences their magnetism. Studies on CrI3 have shown a different magnetic ground state for ultrathin exfoliated films but the origin is not yet understood. Here, we use electron tunneling through few-layer crystals of the layered antiferromagnetic insulator CrCl3 to probe its magnetic order, finding a ten-fold enhancement in the interlayer exchange compared to bulk crystals. Moreover, temperature- and polarization-dependent Raman spectroscopy reveal that the crystallographic phase transition of bulk crystals does not occur in exfoliated films. This results in a different low temperature stacking order and, we hypothesize, increased interlayer exchange. Our study provides new insight into the connection between stacking order and interlayer interactions in novel two-dimensional magnets, which may be relevant for correlating stacking faults and mechanical deformations with the magnetic ground states of other more exotic layered magnets, such as RuCl3.

cond-mat.mes-hall↗

arXiv2018

Raman Spectrum of CrI$_3$: an ab-initio study

We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on the phonon spectra of the 3D bulk and the single-layer 2D structure, for both the high- and low-temperature crystal structures. Our results are in good agreement with existing experimental measurements and serve as a guide for additional investigations to elucidate the physics of this interesting material.

cond-mat.mtrl-sci↗

arXiv2018

Heterointerface effects in the electro-intercalation of van der Waals heterostructures

Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that permit ions to reversibly associate with a host atomic lattice by intercalation into interlamellar gaps. Motivated principally by the search for high-capacity battery anodes, ion intercalation in composite materials is a subject of intense study. Yet the precise role and ability of heterolayers to modify intercalation reactions remains elusive. Previous studies of vdW hybrids represented ensemble measurements at macroscopic films/powders, which do not permit the isolation and investigation of the chemistry at individual 2-dimensional (2D) interfaces. Here, we demonstrate the intercalation of lithium at the level of individual atomic interfaces of dissimilar vdW layers. Electrochemical devices based on vdW heterostructures comprised of deterministically stacked hexagonal boron nitride, graphene (G) and molybdenum dichalcogenide (MoX2; X = S, Se) layers are fabricated, enabling the direct resolution of intermediate stages in the intercalation of discrete heterointerfaces and the extent of charge transfer to individual layers. Operando magnetoresistance and optical spectroscopy coupled with low-temperature quantum magneto-oscillation measurements show that the creation of intimate vdW heterointerfaces between G and MoX2 engenders over 10-fold accumulation of charge in MoX2 compared to MoX2/MoX2 homointerfaces, while enforcing a more negative intercalation potential than that of bulk MoX2 by at least 0.5 V. Beyond energy storage, our new combined experimental and computational methodology to manipulate and characterize the electrochemical behavior of layered systems opens up new pathways to control the charge density in 2D (opto)electronic devices.

cond-mat.mtrl-sci↗

arXiv2005

Right-Handed New Physics Remains Strangely Beautiful

Current data on CP violation in B_d -> eta' K_S and B_d -> phi K_S, taken literally, suggest new physics contributions in b -> s transitions. Despite a claim to the contrary, we point out that right-handed operators with a single weak phase can account for both deviations thanks to the two-fold ambiguity in the extraction of the weak phase from the corresponding CP-asymmetry. This observation is welcome since large mixing in the right-handed sector is favored by many GUT models and frameworks which address the flavor puzzle. There are also interesting correlations with the B_s system which provide a way to test this scenario in the near future.

hep-ph↗

arXiv2004

Proton Decay and the Planck Scale

Even without grand unification, proton decay can be a powerful probe of physics at the highest energy scales. Supersymmetric theories with conserved R-parity contain Planck-suppressed dimension 5 operators that give important contributions to nucleon decay. These operators are likely controlled by flavor physics, which means current and near future proton decay experiments might yield clues about the fermion mass spectrum. I present a thorough analysis of nucleon partial lifetimes in supersymmetric one-flavon Froggatt-Nielsen models with a single U(1)_X family symmetry which is responsible for the fermionic mass spectrum as well as forbidding R-parity violating interactions. Many of the models naturally lead to nucleon decay near present limits without any reference to grand unification.

hep-ph↗

arXiv2004

Probing the Planck Scale with Proton Decay

We advocate the idea that proton decay may probe physics at the Planck scale instead of the GUT scale. This is possible because supersymmetric theories have dimension-5 operators that can induce proton decay at dangerous rates, even with R-parity conservation. These operators are expected to be suppressed by the same physics that explains the fermion masses and mixings. We present a thorough analysis of nucleon partial lifetimes in models with a string-inspired anomalous U(1)_X family symmetry which is responsible for the fermionic mass spectrum as well as forbidding R-parity violating interactions. Protons and neutrons can decay via R-parity conserving non-renormalizable superpotential terms that are suppressed by the Planck scale and powers of the Cabibbo angle. Many of the models naturally lead to nucleon decay near present limits without any reference to grand unification.

hep-ph↗

arXiv2003

The Minimal Supersymmetric Fat Higgs Model

We present a calculable supersymmetric theory of a composite ``fat'' Higgs boson. Electroweak symmetry is broken dynamically through a new gauge interaction that becomes strong at an intermediate scale. The Higgs mass can easily be 200-450 GeV along with the superpartner masses, solving the supersymmetric little hierarchy problem. We explicitly verify that the model is consistent with precision electroweak data without fine-tuning. Gauge coupling unification can be maintained despite the inherently strong dynamics involved in electroweak symmetry breaking. Supersymmetrizing the Standard Model therefore does not imply a light Higgs mass, contrary to the lore in the literature. The Higgs sector of the minimal Fat Higgs model has a mass spectrum that is distinctly different from the Minimal Supersymmetric Standard Model.

hep-ph↗

arXiv2003

Supersymmetric Color Superconductivity

Recent interest in novel phases in high density QCD motivates the study of high density supersymmetric QCD (SQCD), where powerful exact results for supersymmetric gauge theories can be brought to bear in the strongly coupled regime. We begin by describing how a chemical potential can be incorporated into a supersymmetric theory as a spurion vector superfield. We then study supersymmetric SU(N_c) gauge theories with N_f flavors of quarks in the presence of a baryon chemical potential mu, and describe the global symmetry breaking patterns at low energy. Our analysis requires mu < Lambda and is thus complementary to the variational approach that has been successful for mu << Lambda. We find that for N_f < N_c a modified U(1)_B symmetry is preserved, analogous to the non-supersymmetric 2SC phase, whereas for N_f=N_c there is a critical chemical potential above which the U(1)_B is broken, as it is in the non-supersymmetric CFL phase. We further analyze the cases with N_c+1 <= N_f < 3/2 N_c and find that baryon number is broken dynamically for mu > mu_c. We also give a qualitative description of the phases in the `conformal window', 3/2 N_c < N_f < 3N_c, at finite density.

hep-ph↗

arXiv2003

Atmospheric Neutrinos Can Make Beauty Strange

The large observed mixing angle in atmospheric neutrinos, coupled with Grand Unification, motivates the search for a large mixing between right-handed strange and bottom squarks. Such mixing does not appear in the standard CKM phenomenology, but may induce significant b to s transitions through gluino diagrams. Working in the mass eigenbasis, we show quantitatively that an order one effect on CP violation in B_d to phi+K_S is possible due to a large mixing between right-handed b and s squarks, while still satisfying constraints from b to s + gamma. We also include the effect of right- and left-handed bottom squark mixing proportional to m_b*mu*tan(beta). For small mu*tan(beta) there may also be a large effect in B_s mixing correlated with a large effect in B_d to phi+K_S, typically mixing effects are greater than 100 ps^{-1}, an unambiguous signal of new physics at Tevatron Run II.

hep-ph↗