DFT plus UBTEThermal conductivityTriuranium disilicide (U3Si2) has been identified as an accident resistant alternative to uranium dioxide (UO2) based fuels. While experimental studies of U3Si2 are not new, only few studies on the thermal conductivity has been reported. Moreover, theoretical ...
Structural optimization and physical properties have been investigated using density functional theory (DFT) calculations. While calculating electronic and magnetic properties, the GGA U scheme, where U is the Hubbard term, predicts more efficient results than the generalized g...
If Pr would be the only moment contributing element in our system, saturation moment should reach to a value of 6.4 \, \mu _B/\text {f.u.} as gJ = 3.2 \, \mu _B/\text {Pr-ion}. As the DFT calculation suggests, it is quite likely that either the antiferromagnetic coupling of ...
The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by... R Long,NJ English - 《Chemphyschem》 被引量: 41发表: 2010年 A DFT-D study of structural and energetic properties of TiO2modifications ...
小火箭建议大家可以运用DFT计算进一步研究NO3还原生成NH3过程中的自由能变化。 mp.weixin.qq.com/s?__biz=Mzk0MTE5MzU5NA==&mid=2247484577&idx=1&sn=60992fe6e116f682f60536b170418e6e&chksm=c2d764b4f5a0eda2858ae9dfda5a797a207d6e15d0333c165005ff4da3876057fcdea0141727&token=240012378 =zh_CN#rd ...
On the basis of DFT calculations, a good correlation between reactivity and the Si⋯O distance was found within each family of compounds. The viability of two different reaction pathways was evaluated using a detailed computational mechanistic study of the methanolysis of cyclic urea homologues. ...
First-principles investigation of structural, elastic, electronic and thermodynamic properties of strongly correlated ternary system: The DFT plus U approach The elastic, thermodynamic and electronic properties of rhombohedra SiFe2O4 spinel-type are investigated using generalized gradient approximation (GGA)...
为在原子尺度上深入了解Ni-SiNC的活性增强机制,通过密度泛函理论(DFT)计算分析了不同ORR中间体的吸附自由能和催化剂电子结构及轨道键合。发现引入第一壳层Si阴离子可以使电子在Ni中心聚集,从而加强含氧中间体与单原子Ni位点之间的键合,进而加速动力学反应进程。
Here, we focus on the most stable allotrope Si24and thoroughly assess its potential electrochemical performance as anode material for Na-ion batteries. To this end, we carried out a series of density functional theory (DFT) calculations to examine a range of key properties during battery operation...
(1)首先你需要做的事情是找课题组的师兄师姐或者超算管理员要一个用于向服务器提交VASP计算任务的脚本。 一般用VASP做DFT计算时,都是借助超算服务器实现(个人电脑算力不太够),所以需要一个脚本来告诉服务器,我需要调用多少算力(节点、核数),做什么任务的计算(运行VASP或者QE)。以下是PBS作业管理系统的提交脚本示意...