LiBH_4高压相电子结构第一性原理

目的研究LiBH4高压相的电子结构。方法采用基于密度泛函理论(DFT)的VASP计算程序包在广义梯度近似(GGA)下选用(PBE)赝势处理电子与电子之间的泛函、第一布里渊区k点采样用Monkhorst-Pack方案对能带、态密度(DOS)及分波态密度(PDOS)进行了计算。结果 LiBH4高压相是一种共价键与离子键混合的绝缘体。结论这类绝缘体是由于高压晶相内存在着非金属元素原子和H原子间极强的共价键所导致。在高压相中非金属元素原子与不同H原子形成的共价键不同。

涟钢2200m^3高炉工程总承包的实践

总承包涟钢2200m^3高炉工程，从工程设计到设备采购、施工、业主人员培训、开车直至投产、达产、保产全过程服务。高炉的设计及施工中采用了大量新的工艺、新技术、新设备及新材料并对项目实施统筹管理。投产一年多以来，生产实践检验表明，设备运转正常、炉况稳定、生产、环保、安全等各项考核指标均达到或超过了合同要求。

国内外软件工程发展现状

软件工程是一门目前非常热门的学科，是带动信息科技技术发展的关键技术，是计算机技术的基础，因此，现在很多学校都开设了这门课程。本文通过简要的分析软件工程的设计思想以及国内外的软件工程发展现状，并在最后介绍了软件工程的发展趋势——“敏捷开发”。

Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

By employing a combined approach of density-functional theory(DFT) and dynamical mean-field theory(DMFT) calculations, we examine the structural, electronic, and magnetic characteristics of two distinct strontium ruthenates: Sr2RuO4,an unconventional superconductor, and the correlated metal SrRuO3, both at 50% Fe-doping level. In both Sr2Fe0.5Ru0.5O4and SrFe0.5Ru0.5O3, the original ruthenium(Ru) and the dopant iron(Fe) atoms adopt 3-dimensional and 2-dimensional G-type structures, respectively. The hybridization between Fe-3d and Ru-4d is comparatively weaker than in other double perovskite systems. The interplay between strong correlations and reduced itinerancy results in significant spin splitting at Fe and Ru sites. Consequently, a charge transfer process, along with the super-exchange effect, leads to antiferromagnetically coupled Fe3+and Ru5+ions and establishes a semiconducting ferrimagnetic order. Subsequent DMFT calculations demonstrate the persistence of the ferrimagnetic order even at room temperature(300 K). These findings align with prior reports on Sr Fe0.5Ru0.5O3, thus reinforcing the notion that 3d–4d transition metal oxides hold considerable promise as candidates for high-performance spintronic devices, such as spin-valve sensors and spintronic giant magnetoresistance devices.

Electronic structure of cuprate-nickelate infinite-layer heterostructure

The discovery of superconductivity in Sr/Ca-doped infinite-layer nickelates Nd(La)NiO_(2)thin films inspired extensive experimental and theoretical research.However,research on the possibilities of enhanced critical temperature by interface heterostructure is still lacking.Due to the similarities of the crystal structure and band structure of infinite-layer nickelate La NiO_(2)and cuprate CaCuO_(2),we investigate the crystal,electronic and magnetic properties of La NiO_(2):CaCuO_(2)heterostructure using density functional theory and dynamical mean-field theory.Our theoretical results demonstrate that,even a very weak inter-layer z-direction bond is formed,an intrinsic charge transfer between Cu-3d_(x^(2)-y^(2))and Ni-3d_((x^(2)-y^(2)))orbitals is obtained.The weak interlayer hopping between Cu and Ni leaves a parallel band contributed by Ni/Cu-3d_((x^(2)-y^(2)))orbitals near the Fermi energy.Such an infinite-layer heterostructure with negligible interlayer interaction and robust charge transfer opens a new way for interface engineering and nickelate superconductors.

宁波材料所在镍基超导氧化物领域取得重要进展

自2019年8月斯坦福大学的HaroldHwang教授研究团队在镍基氧化物(Nd,Sr)Ni O2薄膜发现了超导现象,在随后较长的时间内,全世界的研究团队面临无法重复出镍基氧化物中超导信号的困难。近日,中国科学院宁波材料技术与工程研究所、中科院磁性材料与器件重点实验室钟志诚研究员和维也纳技术大学固体物理研究所KarstenHeld教授合作,在镍基氧化物超导体的理论研究领域取得了一系列重要突破。该系列工作不仅系统性地研究了镍基超导体的电子结构,同时也对镍基超导体中的超导现象在实验中难以重复的情况给出了解释,并对实验中如何排除镍基化合物的H原子吸附现象、如何进而观测到超导现象提出了操作控制建议。该系列研究将有助于推动对镍基超导起源的进一步理解,同时也为实验团队在如何合成镍基超导样品及如何发现更多的镍基超导体系等方面提供理论指导。最近,新加坡国立大学Ariando Ariando教授的实验团队成功制备出镍基超导体,他们实验中的发现证实了宁波材料所研究团队对于H原子吸附的理论预测。

Structural, elastic, phonon and electronic properties of a MnPd alloy

The structural, elastic, phonon and electronic properties of a MnPd alloy have been investigated using the first- principles calculation. The calculated lattice constants and electronic structure agree well with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 （PM-B2） phase to the antiferromagnetic L10 （AFM-L10） phase through the intermediate paramagnetic L10 （PM-L10） phase has been explored theoretically. The obtained negative shear modulus C＇ - （C11 - C12）/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for the PM-L10 and AFM-L10 phases indicate that they are dynamically stable. However, the AFM-L10 phase is energetically most favorable according to the calculated total energy order, so the PM-L10 -＋AFM-L10 transition is caused by the magnetism rather than the electron-phonon interaction. Additionally, the AFM-L10 state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanically stable, thus is the low temperature phase.

学起来 干起来 强起来 以党史学习教育成效推动企业高质量发展

航空工业成飞作为航空武器装备研制重要基地,要在大变革、大发展的时代“顶得住”,必须从党的百年奋斗伟大历程中汲取强大力量,不断增强干部职工政治判断力、政治领悟力、政治执行力,推动企业高质量发展。习近平总书记在党史学习教育动员大会上强调:“在全党开展党史学习教育,是党中央立足党的百年历史新起点、统筹中华民族伟大复兴战略全局和世界百年未有之大变局、为动员全党全国满怀信心投身全面建设社会主义现代化国家而作出的重大决策。”