First-principles calculations of the coulomb pseudopotential $μ^*$ for the simple hexagonal phase of Si = 단순육방구조를 갖는 실리콘의 쿨롱쑤도포텐셜에 대한 제일원리 계산

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We Calculate the Coulomb pseudopotential $μ^*$ for the simple hexagonal phase of Si at a pressure of 14 GPa using a full dielectric matrix approach within the local-density approximation. We investigate the dielectric screening effects such as crystal potential, local-field, and exchange- correlation effects. With the full screening effects, $μ^*$ is estimated to be 0.104. Considering only the crystal potential, $μ^*$ is very close to that of the free electron gas. The local-field effect, which results from the covalent bonds, reduces $μ^*$. However, the exchange-correlation effect is more important, which gives rise to a large enhancement of $μ^*$.
Advisors
Chang, Kee-Jooresearcher장기주researcher
Description
한국과학기술원 : 물리학과,
Publisher
한국과학기술원
Issue Date
1997
Identifier
112638/325007 / 000953596
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 물리학과, 1997.2, [ ii, 29 p. ]

Keywords

Silicon; Coulomb pseudopotential; First-principles; 제일원리; 규소; 쿨롱 쑤도포텐셜

URI
http://hdl.handle.net/10203/48437
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=112638&flag=dissertation
Appears in Collection
PH-Theses_Master(석사논문)
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