Ab initio approach for high-pressure systems with application to high-pressure phases of boron: Perturbative momentum-space potentials

Article

关键词: DENSITY-FUNCTIONAL THEORY;    MOLECULAR-DYNAMICS;    TOTAL-ENERGY;    PSEUDOPOTENTIALS;    LITHIUM;    TRANSITION;    FORMALISM;    HYDROGEN;    CRYSTAL;    SOLIDS;   

DOI  :  10.1103/PhysRevB.67.064105

来源: SCIE

【 摘 要 】

Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials and all-electron calculations and is particularly beneficial in the latter case. In all cases, the approach has the advantage of allowing accurate predictions of transferability errors for any environment. Finally, this method can be easily implemented into conjugate-gradient techniques, and it is therefore computationally efficient. In this work, we apply this method to study high-pressure phases of boron. We find that boron undergoes a phase transition from the alpha(12)-B structure to the alpha(ga)-B structure, both of which are semiconducting. The alpha(ga)-B structure has lower energy than traditional monoatomic structures, which supports the assertion that the metallic, and hence superconducting phase, for boron is much more complicated than a simple monoatomic crystal.

【 授权许可】

Free