arXiv subjects

Hsuan Ming Yu

Publications and source records attributed to Hsuan Ming Yu.

5 recordsLinked to original sources

arXiv2025

Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material

Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated and topological quantum phenomena. Here, using specialized symmetry-adapted first-principles calculations we predict a new class of nanomaterials -- phosphorus carbide nanotubes ($\text{P}_2\text{C}_3$NTs) -- obtained by rolling monolayer $\text{P}_2\text{C}_3$, a two-dimensional material shown in a previous letter to host "double Kagome bands". Both armchair and zigzag $\text{P}_2\text{C}_3$NTs are stable at room temperature and feature the rare coexistence of Dirac crossings and multiple flat bands at the Fermi level inherited from the underlying honeycomb-Kagome lattice, with the flat bands resilient to elastic deformations. Under large strain, the structure transforms from honeycomb-Kagome to "brick-wall," accompanied by multiple coupled structural and quantum phase transitions. We also uncover localized edge states, spin splitting from vacancies and dopants, and strain-tunable magnetism. Together, these results establish $\text{P}_2\text{C}_3$NTs as a chemically specific and mechanically tunable 1D material platform with potential applications in quantum hardware and spintronics.

cond-mat.mtrl-sci↗

arXiv2023

Carbon Kagome Nanotubes -- quasi-one-dimensional nanostructures with flat bands

We introduce carbon Kagome nanotubes (CKNTs) -- a new allotrope of carbon formed by rolling up sheets of Kagome graphene, and investigate the properties of this material using first principles calculations. Based on the direction of rolling, we identify two principal varieties of CKNTs -- armchair and zigzag, and find that the bending stiffness associated with rolling Kagome graphene into either type of CKNT is about a third of that associated with rolling conventional graphene into carbon nanotubes (CNTs). Ab initio molecular dynamics simulations indicate that both types of CKNTs are likely to exist as stable structures at room temperature. Each CKNT explored here is metallic and features dispersionless states (i.e., flat bands) throughout its Brillouin zone, along with an associated singular peak in the electronic density of states, close to the Fermi level. We calculate the mechanical and electronic response of CKNTs to torsional and axial strains and compare against conventional CNTs. We show in particular, that upon twisting, degenerate dispersionless electronic states in CKNTs split, Dirac points and partially flat bands emerge from the quadratic band crossing point at the Fermi level, and that these features can be explained using a relatively simple tight-binding model. Overall, CKNTs appear to be unique and striking examples of realistic elemental quasi-one-dimensional (1D) materials that can potentially display fascinating collective material properties arising from the presence of strongly correlated electrons. Additionally, distorted CKNTs may provide an interesting material platform where flat band physics and chirality induced anomalous transport effects may be studied together.

cond-mat.mtrl-sci↗

arXiv2022

Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain

We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here applies to important classes of materials such as nanotubes, nanoribbons, nanowires, miscellaneous chiral structures and nano-assemblies, for all of which, tuning the interplay of mechanical deformations and electronic fields is an active area of investigation in the literature. Our model incorporates global structural symmetries and atomic relaxation effects, benefits from the use of helical coordinates to specify the electronic fields, and makes use of a specialized data generation process that solves the symmetry-adapted equations of Kohn-Sham Density Functional Theory in these coordinates. Using armchair single wall carbon nanotubes as a prototypical example, we demonstrate the use of the model to predict the fields associated with the ground state electron density and the nuclear pseudocharges, when three parameters - namely, the radius of the nanotube, its axial stretch, and the twist per unit length - are specified as inputs. Other electronic properties of interest, including the ground state electronic free energy, can then be evaluated with low-overhead post-processing, typically to chemical accuracy. We also show how the nuclear coordinates can be reliably determined from the pseudocharge field using a clustering based technique. Remarkably, only about 120 data points are found to be enough to predict the three dimensional electronic fields accurately, which we ascribe to the symmetry in the problem setup, the use of low-discrepancy sequences for sampling, and presence of intrinsic low-dimensional features in the electronic fields. We comment on the interpretability of our machine learning model and discuss its possible future applications.

cond-mat.mtrl-sci↗

arXiv2022

Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes

We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on higher order finite difference discretization in helical coordinates, uses ab intio pseudopotentials, and naturally incorporates rotational (cyclic) and screw operation (i.e., helical) symmetries. We discuss several aspects of the computational method, including the form of the governing equations, details of the numerical implementation, as well as its convergence, accuracy and efficiency properties. The technique presented here is particularly well suited to the first principles simulation of quasi-one-dimensional structures and their deformations, and many systems of interest can be investigated using small simulation cells containing just a few atoms. We apply the method to systematically study the properties of single-wall zigzag and armchair group-IV nanotubes, as they undergo twisting. For the range of deformations considered, the mechanical behavior of the tubes is found to be largely consistent with isotropic linear elasticity, with the torsional stiffness varying as the cube of the nanotube radius. Furthermore, for a given tube radius, this quantity is seen to be highest for carbon nanotubes and the lowest for those of tin, while nanotubes of silicon and germanium have intermediate values close to each other. We also describe different aspects of the variation in electronic properties of the nanotubes as they are twisted. In particular, we find that akin to the well known behavior of armchair carbon nanotubes, armchair nanotubes of silicon, germanium and tin also exhibit bandgaps that vary periodically with imposed rate of twist, and that the periodicity of the variation scales in an inverse quadratic manner with the tube radius.

cond-mat.mtrl-sci↗

arXiv2019

Experimental Observation of High Intrinsic Thermal Conductivity of AlN

AlN is an ultra-wide bandgap semiconductor which has been developed for applications including power electronics and optoelectronics. Thermal management of these applications is the key for stable device performance and allowing for long lifetimes. AlN, with its potentially high thermal conductivity, can play an important role serving as a dielectric layer, growth substrate, and heat spreader to improve device performance. However, the intrinsic high thermal conductivity of bulk AlN predicted by theoretical calculations has not been experimentally observed because of the difficulty in producing materials with low vacancy and impurity levels, and other associated defect complexes in AlN which can decrease the thermal conductivity. This work reports the growth of thick AlN layers by MOCVD with an air-pocketed AlN layer and the first experimental observation of intrinsic thermal conductivity from 130 K to 480 K that matches density-function-theory calculations for single crystal AlN, producing some of the highest values ever measured. Detailed material characterizations confirm the high quality of these AlN samples with one or two orders of magnitude lower impurity concentrations than seen in commercially available bulk AlN. Measurements of these commercially available bulk AlN substrates from 80 K to 480 K demonstrated a lower thermal conductivity, as expected. A theoretical thermal model is built to interpret the measured temperature dependent thermal conductivity. Our work demonstrates that it is possible to obtain theoretically high values of thermal conductivity in AlN and such films may impact the thermal management and reliability of future electronic and optoelectronics devices.

cond-mat.mtrl-sci↗