Alexei Grechnev et al 2003 J. Phys.: Condens. Matter 15 7751 doi:10.1088/0953-8984/15/45/014
Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids
Alexei Grechnev, Rajeev Ahuja and Olle Eriksson
Show affiliationsA 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.
- PACS
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71.20.Mq Elemental semiconductors
71.20.Ps Other inorganic compounds
- Subjects
- Dates
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Issue 45 (19 November 2003)
Received 20 May 2003
Published 31 October 2003
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Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids
Alexei Grechnev et al 2003 J. Phys.: Condens. Matter 15 7751
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-
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-
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-
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-
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-
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-
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-
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