相关论文: Deep learning extraction of band structure paramet…

In this article we have reproduced the tight binding $\pi$ band dispersion of graphene including upto third nearest neighbours and also calculated the partial density of states (due to $\pi$ band only) within the same model. The aim was to…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…

The design of periodic nanostructures allows to tailor the transport of photons, phonons, and matter waves for specific applications. Recent years have seen a further expansion of this field by engineering topological properties. However,…

Motivated by the ever-improving performance of deep learning techniques, we design a mixed input convolutional neural network approach to predict transport properties in deformed nanoscale materials using a height map of deformations (from…

We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…

This study presents a deep learning approach to predicting structural and electronic properties of materials using Graph Neural Networks (GNNs). Leveraging data from the Materials Project database, we construct graph representations of…

We investigate the electronic structure of graphene monolayers subjected to patterned dielectric superlattices. Through a quantum capacitance model approach, we simulate realistic devices capable of imposing periodic potentials on graphene.…

Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

We develop a theory for the compressibility and quantum capacitance of disordered monolayer and bilayer graphene including the full hyperbolic band structure and band gap in the latter case. We include the effects of disorder in our theory,…

Manipulation of material properties via precise doping affords enormous tunable phenomena to explore. Recent advance shows that in the atomic and nano scales topological states of dopants play crucial roles in determining their properties.…

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…

Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…

The impact of the environment on graphene's properties such as strain, charge density, and dielectric environment can be evaluated by Raman spectroscopy. These environmental interactions are not trivial to determine, since they affect the…

The exciting discovery of bi-dimensional systems in condensed matter physics has triggered the search of their photonic analogues. In this letter, we describe a general scheme to reproduce some of the systems ruled by a tight-binding…

Moir\'e systems featuring flat electronic bands exhibit a vast landscape of emergent exotic quantum states, making them one of the resourceful platforms in condensed matter physics in recent times. Tuning these systems via twist angle and…

We present a comparative study of high carrier density transport in mono-, bi-, and trilayer graphene using electric-double-layer transistors to continuously tune the carrier density up to values exceeding 10^{14} cm^{-2}. Whereas in…

Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another…

Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. Here we develop a deep equivariant neural network method…