pseudopotential meaning in Chinese
伪势
Examples
- Study on structural stability of mg - ce intermetallic compounds based on the pseudopotential plane - wave method
化合物相结构稳定性的赝势平面波方法研究 - The vibrational modes of batio3 and pbtio3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method
采用密度泛函赝势的方法，研究了不同晶相的钛酸铅和钛酸钡的振动模式。 - The vibrational modes of batio3 and pbtio3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method
摘要采用密度泛函赝势的方法，研究了不同晶相的钛酸铅和钛酸钡的振动模式。 - In the theoretical simulation on the behavior of single helium atom in aluminum , the varieties of energy data including the formation , migration , binding , and dissociation energies for single helium atom at the interstitial , vacancy , grain boundary , and dislocation sites in aluminum lattice were calculated , based on the density functional theories , general gradient approximation and pseudopotential plane wave method . results showed that the most fittable sites for containing helium atoms inside the cell are vacancies . but in the view of the whole lattice , grain boundaries are the best
计算结果表明，晶内he原子择优占位区是空位，而在整个晶体范围，最有利于容纳he原子的区域是晶界，位错容纳he原子的能力次于晶界和空位；在fcc -铝的间隙位中， he原子优先充填四面体间隙位；晶内间隙he原子是可动的，通过间隙he原子的运动，可在晶内聚集，或被空位、晶界、位错等缺陷束缚。 - In this thesis , three systems , namely , perfect and defect sno _ 2 ( 110 ) surfaces , ti and ru - doped surfaces and the adsorptions of small molecules on above perfect surfaces have been studied in details by using the first - principles method with the combination of pseudopotential plane - wave and atomic basis sets . the structural stability , surface states and the surface chemistry of undoped and metal doped sno _ 2 ( 110 ) surfaces have been discussed , which can provide the theoretical rules to improve the surface properties of this special functional material
为了深入了解sno _ 2表面的电子结构本质及其化学反应性质,本论文采用赝势平面波和原子轨道基组相结合的第一性原理方法,详细考察了三种类型体系,即sno _ 2 ( 110 )完整和缺陷表面、 ti和ru掺杂表面、以及典型小分子在上述完整表面的吸附,揭示了sno _ 2 ( 110 )及其金属掺杂表面的构型稳定性、表面态及其对表面化学反应性的影响,为该类型表面功能材料的改性提供理论依据。