Materials Science
第一性原理研究
First principles studyA computational method used to predict the properties of materials by solving the fundamental equations of quantum mechanics, specifically Density Functional Theory (DFT), without empirical parameters. / 一种用于预测材料性质的计算方法，通过求解量子力学的基本方程（特别是密度泛函理论，DFT）来预测，无需经验参数。
- Knowledge type
- 工艺技术
- First proposed or discovered
- Proposer
- Turkey Farm member
- Creator
- 农场主
- Last updated
- 2026-10-28 19:03:08
Sub-knowledge points
Adsorption mechanism of toxic gas moleculesElectronic structure modification by NiO and CuOSensing performance enhancement
Higher-order knowledge points
Main parameters and performance indicators
DFT: Density Functional TheoryWS2: Tungsten Disulfide nanosheetsNiO: Nickel OxideCuO: Copper Oxide
Open problems
No unresolved problem recorded yet
Related literature
ranked by community starsNiO and CuO modification on the surface of WS2 nanosheets for enhanced adsorption and sensing of the toxic gas molecules: A first principles studyOpen source
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1 recordsRecord title: First principles study.
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