相关论文: Built-in potential and band alignment of matter

The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…

Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space…

Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…

Electrostatic interactions between point charges embedded into interfaces separating dielectric media are omnipresent in soft matter systems and often control their stability. Such interactions are typically complicated and do not resemble…

Cavitation has long been recognized as a crucial predictor, or precursor, to the ultimate failure of various materials, ranging from ductile metals to soft and biological materials. Traditionally, cavitation in solids is defined as an…

In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…

Chemical potential is a property which involves the effect of interaction between the components of a system, and it results from the whole system. In this paper, we argue that for two particles which have interacted via their spins and are…

The build-factor is a magnitude which allows to correct the photon exponential attenuation model to obtain the real value of a certain dosimetric magnitude, like air exposure. Its main weaknesses are the dependences on the response function…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

Intrinsic breakdown strength (F_bd), as the theoretical upper limit of electric field strength that a material can sustain, plays important roles in determining dielectric and safety performance. The well accepted concept is that a larger…

One of the hallmarks of topological insulators is the correspondence between the value of its bulk topological invariant and the number of topologically protected edge modes observed in a finite-sized sample. This bulk-boundary…

The dielectric constant, which defines the polarization of the media, is a key quantity in condensed matter. It determines several electronic and optoelectronic properties important for a plethora of modern technologies from computer memory…

The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…

The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

Topological materials are quantum materials with nontrivial ground-state entanglement that are irremovable so long as certain rules, like invariance under symmetries and the existence of an energy gap, are respected. They showcase…

Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…

Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…

Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation…

We study the properties of an electron on a catenoid surface. The catenoid is understood as a realization of a bridge connecting two graphene layer by a smooth surface. The curvature induces a symmetrical reflectionless potential well…