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- Accurate, First-Principle Study of Electronic and Related Properties of the Ground State of Li<sub>2</sub>Se 预览
- 1
- 《现代物理(英文)》 2019年第8期909-921,共13页
- We present results from ab-initio, self-consistent calculations of electronic and related properties for the ground state of cubic lithium selenide (Li2Se). We employed a local density approximation (LDA) potential an... 展开更多
- 关键词 Density Functional Theory BZW-EF Method ELECTRONIC Properties Bulk MODULUS

- Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure 预览
- 2
- 《现代物理(英文)》 2018年第9期1773-1784,共12页
- We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport and bulk properties of rock salt magnesium sulfide (MgS). In the absence of experimental data on ... 展开更多
- 关键词 DENSITY Functional Theory (DFT) Local DENSITY Approximation (LDA) Linear Combination of Atomic ORBITALS (LCAO) BAND Gap BAND Structure The Bagayoko ZHAO and WILLIAMS (BZW) Method

- <i>Ab-Initio</i>Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi<sub>2</sub>) 预览
- 3
- 《现代物理(英文)》 2018年第14期2457-2472,共16页
- We report results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and related properties of chromium disilicide (CrSi2) in the hexagonal C40 crystal structure. Ou... 展开更多
- 关键词 BAND Gap BZW-EF Method Density Functional Theory BAND Structure CrSi2

- Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO) 预览
- 4
- 《现代物理(英文)》 2017年第12期1938-1949,共12页
- We report details of our ab-initio, self-consistent density functional theory (DFT) calculations of electronic and related properties of wurtzite beryllium oxide (w-BeO). Our calculations were performed using a local ... 展开更多
- 关键词 Density Functional Theory BZW-EF Method ACCURATE Calculated Properties

- Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs) 预览
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- 《现代物理(英文)》 2017年第4期531-546,共16页
- We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-con-sistent calculations employed a local density approximation (... 展开更多
- 关键词 Density Functional Theory BZW-EF Method ELECTRONIC Properties Band Gap Predictions GALLIUM ARSENIDE

- <i>Ab-Initio</i>Computations of Electronic, Transport, and Structural Properties of <i>zinc-blende</i>Beryllium Selenide (<i>zb</i>-BeSe) 预览
- 6
- 《现代物理(英文)》 2017年第4期552-566,共15页
- We report results from several ab-initio computations of electronic, transport and bulk properties of zinc-blende beryllium selenide (zb-BeSe). Our nonrelativistic calculations utilized a local density approximation (... 展开更多
- 关键词 Density Functional Theory (DFT) LDA Ab-Initio Calculations Band Gap BZW-EF Method