Multi layer ceramic capacitors materials research using first-principles calculations

Abstract

In this paper the multi-layer ceramic capacitors (MLCCs) materials research using first-principles calculations are explained. For example, doping with 3d transition metals, particularly Mn, is thought to play an important role in determining the reliability of dielectrics used in MLCCs. However, a detailed examination of the electronic structure, solution energies and compensation mechanisms of these systems is lacking. The quantitative analysis of the substitution of Mn in perovskite-type BaTiO 3 using firstprinciples calculations in combination with chemical thermodynamics is reported.