Ab initiocalculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials
- 1 December 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (21), 15606-15622
- https://doi.org/10.1103/physrevb.50.15606
Abstract
We present ab initio calculations of the structural, cohesive, and electronic properties of various polymorphic forms of carbon and boron nitride. Our calculations are based on ultrasoft pseudopotentials and a variational approach to the solution of the Kohn-Sham equations. Optimization of the atomic geometries is performed using total energy calculations and by minimizing the energy via a quasi-Newton quench using the Hellmann-Feynman forces. Special attention is devoted to the convergence of the results with respect to the plane-wave basis. The entire set of structural energy differences calculated in our work is in good agreement with the most accurate results obtained using a variety of different techniques—our results represent a consistent set of data based all on the same potential. We show that the use of ultrasoft potentials allows one to achieve accurate results with low cutoff energies (and hence small basis sets).Keywords
This publication has 80 references indexed in Scilit:
- Structural studies and electronic properties of diamond-like amorphous carbonJournal of Non-Crystalline Solids, 1993
- Tetrahedral amorphous carbon properties and applicationsJournal of Non-Crystalline Solids, 1993
- Complex tetrahedral structures of silicon and carbon under pressurePhysical Review B, 1984
- Will Diamond Transform under Megabar Pressures?Physical Review Letters, 1983
- Synthesis of polycrystalline cubic BNMaterials Research Bulletin, 1972
- Hexagonal Diamond—A New Form of CarbonThe Journal of Chemical Physics, 1967
- Direct Transformation of Hexagonal Boron Nitride to Denser FormsThe Journal of Chemical Physics, 1963
- Optical and X-ray data on a group of isostructural uranium and plutonium compoundsActa Crystallographica, 1952
- The structure of graphiteProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1942
- The structure of graphiteProceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character, 1924