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For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
In this study, we investigate the underlying mechanisms of the negative piezoelectricity in low--dimensional materials by carrying out first--principles calculations. Two--dimensional ferroelectric CuInP$_2$S$_6$ is analyzed in detail as a…
Recent experimental advances in scanning tunneling microscopy make the measurement of the conductance spectra of isolated and magnetically coupled atoms on nonmagnetic substrates possible. Notably these spectra are characterized by a…
The increasing interest of nanowhiskers for technological applications has led to the observation of the zinc-blend/wurtzite polytypism. Polytypic nanowhiskers could also play, by their characteristics, an important role on the design of…
Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. We use first-principles density functional theory with a hybrid functional to…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
Nonlinear effects are omnipresent in thin films of ion conducting materials showing up as a significant increase of the conductivity. For a disordered hopping model general physical mechanisms are identified giving rise to the occurrence of…
The present work is concerned with the issue of spurious coupling effects that are pervasive in fully coupled magneto-mechanical finite element simulations involving very soft non-magnetic or air-like media. We first address the…
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…
Electron transport through molecular quantum dots coupled to a single vibrational mode is studied in the Kondo regime. We apply a generalized Schrieffer-Wolff transformation to determine the effective low-energy…
Based on quasinormal-mode theory, we propose a novel approach enabling a deep analytical insight into the multi-parameter design and optimization of nonlinear photonic structures at subwavelength scale. A key distinction of our method from…
This paper begins with a brief history of nonlinear optics and how the bond model emerges as a need to obtain a better physical picture of nonlinearity. A description about the possible application of the bond model is presented afterward…
A new theory is developed for the magnetoelectric (ME) coupling in a symmetric 2-2 ME laminate having a representative piezoelectric crystal (PMN-PT) particularly with anisotropic piezoelectric properties. Considering the average field…
In this study, we develop a fractional-calculus based constitutive model for capturing nonlocal interactions over the multiphysics response in solids. More specifically, we develop constitutive relations for nonlocal piezoelectricity…
Under certain conditions, the dynamics of a nonlinear mechanical system can be represented by a single nonlinear modal oscillator. The properties of the modal oscillator can be determined by computational or experimental nonlinear modal…
Nanoelectronics devices, such as quantum dot systems or single-molecule transistors, consist of a quantum nanostructure coupled to a macroscopic external electronic circuit. Thermoelectric transport between source and drain leads is…
We study theoretically the influence of the underlying domain microstructure on the electromechanical properties of ferroelectrics. Our calculations are based on a continuum approach that incorporates the long-range elastic and…
We investigate a specific finite element model to study the thermoelastic behavior of an elastic body within the context of nonlinear strain-limiting constitutive relation. As a special subclass of implicit relations, the thermoelastic…
Nonlinear modal interactions in resonant systems govern a wide range of phenomena, with broad relevance across modern physics and engineering. Yet, experimentally determining the strength of nonlinear coupling in multimode resonators…