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Abstract
A new tool for analysing theoretically the chemical bonding in solids is proposed. Abalanced crystal orbital overlap population (BCOOP) is an energy resolved quantity whichis positive for bonding states and negative for antibonding states, hence enabling adistinction between bonding and antibonding contributions to the chemical bond.Unlike the conventional crystal orbital overlap population (COOP), BCOOPhandles correctly the situation of crystal orbitals being nearly linear dependent,which is often the case in the solid state. Also, BCOOP is much less basis setdependent than COOP. A BCOOP implementation within the full-potential linearmuffin tin orbital method is presented and illustrated for Si, TiC and Ru. Thus,BCOOP is compared to the COOP and crystal orbital Hamilton population (COHP)for systems with chemical bonds ranging from metallic to covalent character.
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