2003/10/31 by Alexei Grechnev, Rajeev Ahuja, Olle Eriksson · 77 citations
Chemistry · Engineering · Physics and Astronomy · #Antibonding molecular orbital #Atomic orbital #Chemical bond #Chemical physics #Chemistry #Computational chemistry #Computer science #Covalent bond #Crystal (programming language) #Crystallography #Electron #Intermetallics and Advanced Alloy Properties #Materials science #Molecular orbital #Molecule #Non-bonding orbital #Orbital overlap #Physics #Population #Quantum mechanics #Rare-earth and actinide compounds #Semiconductor materials and interfaces
paper · doi:10.1088/0953-8984/15/45/014
published in Journal of Physics Condensed Matter 15(45), 7751-7761 (IOP Publishing)
openalex publication_date 2003/10/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
A new tool for analysing theoretically the chemical bonding in solids is proposed. A balanced crystal orbital overlap population (BCOOP) is an energy resolved quantity which is positive for bonding states and negative for antibonding states, hence enabling a distinction between bonding and antibonding contributions to the chemical bond. Unlike the conventional crystal orbital overlap population (COOP), BCOOP handles 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 set dependent than COOP. A BCOOP implementation within the full-potential linear muffin 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.