相关论文: Prediction model of band-gap for AX binary compoun…

Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…

The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…

This study focuses on developing precise machine learning (ML) regression models for predicting energy bandgap values based on chemical compositions and crystal structures. The primary aim is to match the accuracy of predictions derived…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

Nitride has been drawing much attention due to its wide range of applications in optoelectronics and remains plenty of room for materials design and discovery. Here, a large set of nitrides have been designed, with their band gap and…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…

In solid-state materials science, substantial efforts have been devoted to the calculation and modeling of the electronic band gap. While a wide range of ab initio methods and machine learning algorithms have been created that can predict…

Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…

We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…

This work conceives the Bayesian Group-Sparse Regression (BGSR) for the estimation of a spatial and frequency wideband, i.e., a dual wideband channel in Multi-User (MU) THz hybrid MIMO scenarios. We develop a practical dual wideband THz…

For binary classification we establish learning rates up to the order of $n^{-1}$ for support vector machines (SVMs) with hinge loss and Gaussian RBF kernels. These rates are in terms of two assumptions on the considered distributions:…

We present example applications of an approach to high-throughput first-principles calculations of the electronic properties of materials implemented within the Exabyte.io platform. We deploy computational techniques based on the Density…

We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…

We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to…

Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…

Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing…

Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…

We apply an Ising-type model to estimate the band gaps of the polytypes of group IV elements (C, Si, and Ge) and binary compounds of groups: IV-IV (SiC, GeC, and GeSi), and III-V (nitride, phosphide, and arsenide of B, Al, and Ga). The…