Abstract
<p>The intricate correlation between structure and functionality in materials poses a significant challenge that has long been the subject of study. A reductionist approach to materials science necessitates comprehensive understanding, ranging from the precise solutions of atomic energy levels to the underlying principles of phase energy bands under specific boundary conditions, and up to macroscopic properties of materials that may be comprehended statistically. This study systematically dissects the macroscopic material into its components: phase, unit cell, atom, and electron, thus delving into material properties from the perspective of elementary particles. Our primary focus lies on the band structure (electron) and dispersion relation (phonon) in reciprocal space, and the distribution of four fundamental degrees of freedom (lattice, charge, orbital, spin) in real space. We utilize the Lithium-ion battery system as a case study to illustrate how reductionism can enrich our understanding of the materials at play. The paper concludes with a forward-looking reflection on the potential future trajectory and fundamental challenges of materials science using a reductionist approach.</p>
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