Defects in Diamond with the CRYSTAL Code

A carbon atom is removed from the diamond lattice. The four unpaired electrons lead to 3 possible spin states: singlet (S_z=0), triplet (S_z=1) and quintet (S_z=2). Click for the vibrational normal modes of the singlet spin state.

Two carbon atoms occupy the same tetrahedral site along the <100> direction. Both carbon atoms, threefold coordinated, have an unpaired electron and which lead to 2 possible spin states: singlet (S_z=0) and triplet (S_z=1). Click for the vibrational normal modes of the former spin state.

Vacancy and <100> self split-interstitial defects are now in the same system. Out of the many, 3 different mutual orientations are considered that lead to different defective structures: VI₁, VI₂^S and VI₂^D defects. Click for further information about these 3 systems.

This defect consists of two vacancies that are first nearest neighbours. The six unpaired electrons lead to 4 different spin states: singlet (S₂=0), triplet (S₂=1), quintet (S₂=2) and septet ((S₂=3), with the first being the most stable one. Click for the vibrational normal modes.

This defect consists of two vacancies that are third nearest neighbours. The six unpaired electrons lead to 4 different spin states: singlet (S₂=0), triplet (S₂=1), quintet (S₂=2) and septet (S₂=3), with the first being the most stable one. Click for the vibrational normal modes.

Probably the most frequent defect in diamond, it consists of two nitrogen atoms substituting as many carbons. Each nitrogen atom is three-fold coordinated. Click for the vibrational normal modes.

This defect consists of two nitrogen atoms substituting as many carbons and one electron is removed, resulting in a doublet spin state. Each nitrogen atom is three-fold coordinated. Click for the vibrational normal modes.

This defect consists of two nitrogen atoms substituting as many carbons and two electrons are removed, resulting in singlet or triplet spin states. Each nitrogen atom is four-fold coordinated. Click for the vibrational normal modes of the singlet spin state.

This defect consinsts in a single nitrogen atom substituting a carbon. The three-fold coordination of the former leads to an open-shell system, with an unpaired electron on one of the first nearest neighbours and a doublet as only possible spin state. (NOT AVAILABLE)

This defect is analogous to the carbon defect, with the difference that one (I_N1) nitrogen atom occupies one of the two interstitial positions. Click for the vibrational normal modes.

This defect is analogous to the carbon defect, with the difference that two (I_N2) nitrogen atoms occupy both the interstitial positions. Click for the vibrational normal modes.

This defect consinsts in a vacancy surrounded by two nitrogens substituting the same number of carbon atoms. The defect can be in a singlet or a triplet spin state. Click for the vibrational normal modes of the singlet state.

This defect consinsts in a vacancy surrounded by two nitrogens substituting the same number of carbon atoms. The defect can be in a singlet or a triplet spin state. Click for the vibrational normal modes of the triplet state.

This defect consinsts in a vacancy surrounded by two nitrogens substituting the same number of carbon atoms. An electron is also removed, resulting in a doublet or a quadruplet spin state. Click for the vibrational normal modes of the doublet state.

When a vacancy is surrounded by 4 nitrogen atoms instead of carbons, then a B center is formed. Since each nitrogen atom is three-fold coordinated, the B center is a pure closed-shell system. Click for the vibrational normal modes.

The four dangling bonds of the isolated vacancy are saturated with n hydrogen atoms. Click for the vibrational normal modes.

This family of defects consist of a vacancy surrounded by x nitrogen atoms, while y of the remaining 4-x dangling bonds are saturated with hydrogens. Click for the vibrational normal modes.