Density-functional-theory Calculations of Defects in Diamond


Defects in semiconductors play important roles in fabricating semiconductor-based electronic devices because they have crucial effects on the electronic structures. Recently, theoretical studies based on the density-functional-theory calculation have attracted much attention due to its accurate results and consistency to the experiments.

We plan to carry out density-functional-theory (DFT) calculations to study the stability of multivacancies in diamond. We will use supercells containing 216 atomic sites and simulate two configurations called the ``part of hexagonal ring'' (PHR) (Fig. 1) and fourfold configurations (Fig. 2) of the tri-, tetra-, and pentavacancies. These two configurations were clarified to be stable configurations in silicon and germanium by previous studies. We would like to clarify whether both configurations are stable in diamond. This study is expected to be useful to get more understanding the defects properties in semiconductors.

Fourfold, multivacancies, diamond

To clarify the stability of multivacancies in diamond


The calculations will be carried out by using supercell model containing 216 atomic sites. The ultra-soft pseudopotential is used for the plane wave basis set.


1. Sholihun, M.Sc., D.Sc.
2. Muhammad Rifqi Al Fauzan, M.Sc
3. Dian Putri Hastuti
4. Wardah Amalia
5. Sefty Rafitasari

6.Computation plan (required processor core hours, data storage, software, etc)

We use PHASE code for the DFT calculations.
We simulate large calculations, thus we need up to 64 cores

7.Source of funding
1. National or international journal 2. Students supervision
9.Date of usage
24/07/2018 - 24/07/2020
10.Gpu usage
11.Supporting files
12.Created at
13.Approval status