Potential-Barrier Affinity Effect in Solid Systems

TL;DR

This paper introduces the potential-barrier affinity (PBA) effect, a quantum phenomenon explaining electron accumulation in solids, challenging traditional views and providing a new foundation for material design.

Contribution

It reveals the PBA effect as a fundamental mechanism for interatomic electron accumulation, overturning previous assumptions about electride formation and bonding.

Findings

PBA effect causes significant electron accumulation when energy exceeds barrier maximum.

The theory challenges the need for potential-well constraints in electride formation.

Provides a new framework for understanding and designing material properties.

Abstract

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 -- potential-barrier affinity (PBA) -- revealed by solving the Schr\"odinger equation for a crystalline potential. PBA effect drives significant interatomic electron accumulation when electron energy exceeds the barrier maximum. This effect essentially enhances interatomic electron density, governing microstructures and properties of condensed matter. Our theory overturns the traditional wisdom that the interstitial electron localization in electride requires potential-well constraints or hybrid orbitals, and it serves as the fundamental mechanism underlying the formation of conventional solid bonding. This work delivers a paradigm shift in understanding electron distribution and establishes a theoretical foundation for the microscopic design of material properties.