测量了第3列碱性氟化物的碱金属、碱土金属和稀土金属的~（19）F各向同性化学位移，并用GIPAW方法计算了相应的各向同性化学屏蔽。当用PBE交换相关函数处理Ca ~（2+）、Sc ~（3+）（3d）和La ~（3+）（4f）的阳离子定域空轨道时，需要进行修正以准确计算~（19）F的化学屏蔽。我们表明，实验各向同性化学位移和计算的各向同性化学屏蔽之间的相关性建立的研究化合物允许预测19 F NMR光谱的结晶化合物具有相对较好的准确性。此外，我们还测量了25 Mg在MgF_2中的四极参数，并用PAW和LAPW方法计算了25 Mg在MgF_2中和139 La在LaF_3中的电场梯度。的EFG组件中的结晶框架，由DFT计算提供的方向，分析的电子密度。结果表明，考虑四极电荷变形是必不可少的轻微扭曲的环境或高度不规则的多面体的分析。
英文摘要：
19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated using the GIPAW method. When using PBE exchange correlation functional for the treatment of the cationic localized empty orbitals of Ca2+, Sc3+ (3d) and La3+ (4f), a correction is needed to accurately calculate 19F chemical shieldings. We show that the correlation between experimental isotropic chemical shifts and calculated isotropic chemical shieldings established for the studied compounds allows to predict 19F NMR spectra of crystalline compounds with a relatively good accuracy. In addition, we experimentally determine the quadrupolar parameters of 25Mg in MgF2 and calculate the electric field gradient of 25Mg in MgF2 and 139La in LaF3 using both PAW and LAPW methods. The orientation of the EFG components in the crystallographic frame, provided by DFT calculations, is analysed in term of electron densities. It is shown that consideration of the quadrupolar charge deformation is essential for the analysis of slightly distorted environments or highly irregular polyhedra.
Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations
Materials Sciences Division, Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室材料科学部）；Department of Materials Science and Engineering, University of California, Berkeley（加州大学伯克利分校材料科学与工程系）
Effect of the nature of alkali and alkaline-earth oxides on the structure and crystallization of an aluminoborosilicate glass developed to immobilize highly concentrated nuclear waste solutions
Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
在最近开发的元GGA（元广义梯度近似）半局域交换相关泛函的框架内，研究了碱金属、碱土金属和过渡金属的体性质（晶格常数、体模量和结合能）。为了建立元GGA泛函的适用性，广泛性和准确性，我们还把PBE（Perdew-Burke-Ernzerhof）和PBESol（PBE reparametrized for solids）泛函的结果。本论文的有趣的特点是，它测量最近开发的TM（陶-莫）和TMTPSS（TM交换与陶-Perdew-Staroverov-Scuseria（TPSS）相关）和SCAN（强约束和适当赋范）泛函描述上述属性的准确性。本系统的调查表明，TM是准确的，而在描述的晶格常数的内聚能和体积模量的准确性是偏向PBE和TPSS泛函。
Increased hole mobility in anti-ThCr$_2$Si$_2$-type La$_2$O$_2$Bi co-sintered with alkaline earth metal oxides for oxygen intercalation and hole carrier doping
具有Bi正方形网的金属反ThCr $_2$ Si $_2$型$RE_2$ O $_2$ Bi（$RE$ =稀土）显示出超导性，而绝缘La $_2$ O $_2$ Bi通过氧嵌入扩展c轴长度而显示出高空穴迁移率。在这项研究中，碱土金属氧化物（CaO，SrO和BaO）与La $_2$ O $_2$ Bi共烧结。在La $_2$ O $_2$ Bi中，CaO和BaO充当氧嵌入剂，而不掺入Ca和Ba。另一方面，SrO不仅作为氧嵌入剂，而且通过在La $_2$ O $_2$ Bi中用La取代Sr而作为空穴掺杂剂。氧嵌入和空穴掺杂导致c轴长度的扩展，有助于改善导电性。此外，在La $_2$ O $_2$ Bi中，空穴迁移率提高到150 cm $^2$ V $^{-1}$ s $^{-1}$，这几乎是先前研究中迁移率的两倍。
When supporting electrolyte matters - tuning capacitive response of graphene oxide via electrochemical reduction in alkali and alkaline earth metal chlorides
调节氧化石墨烯（GO）的电荷存储性质的能力对于能量转换应用是极其重要的。在这里，我们表明，GO的电化学还原对溶液中存在的阳离子高度敏感。GO在碱金属氯化物溶液中比在碱土金属氯化物中在更低的电势下被还原。在还原过程中，GO的电容从10倍增加到70倍。还原GO的最大电容在65和130 F g-1之间，这取决于电解质和导电添加剂的存在。我们建议，在还原过程中的阳离子与GO的氧官能团的不同的相互作用是负责所观察到的效果。
Beyond Lithium-Ion Batteries: Are Effective Electrodes Possible for Alkaline and Other Alkali Elements? Exploring Ion Intercalation in Surface-Modified Few-Layer Graphene and Examining Layer Quantity and Stages
