Tailoring the electronic and optical properties of nitride-based alloys for optoelectronic applications in the ultraviolet and red spectral range has attracted significant attention in recent years. Adding boron nitride (BN) to indium gallium nitride, (In,Ga)N, alloys, can help to control the lattice mismatch between (In,Ga)N and GaN and may thus allow reduction of strain related defect formation. However, understanding of the impact of BN on the electronic properties of III-N alloys, in particular the influence of experimentally observed boron atom clustering, is sparse. This work presents first-principles calculations investigating the electronic properties of (B,In)N alloys with boron contents between 2% and 7%. Special attention is paid to the impact of the alloy microstructure. While the results show that the lattice constants of such alloys largely agree with lattice constants determined from a Vegard approximation, the electronic properties strongly depend on the local boron atom configurations. For instance, if boron atoms are dispersed throughout the structure and are not sharing nitrogen atoms, the band gap of (B,In)N alloys is largely unaffected and stays close to the gap of pristine InN. However, in the case of boron atom clustering, e.g., when boron atoms are sharing nitrogen atoms, the band gap can be strongly reduced, often leading to a metallic state in (B,In)N alloys. These strong band gap reductions are mainly driven by carrier localization effects in the valence band. The calculations thus show that the electronic structure of (B,In)N alloys strongly depends on the alloy microstructure and that boron atom clustering plays an important role in understanding the electronic and optical properties of these emerging materials.
First principles second harmonic generation of transition metal dichalcogenides and boron nitride alloys: from monolayers and nanotubes to Haeckelites and Schwarzites
Magnetic hardness of hexagonal and orthorhombic Fe$_{3}$C, Co$_{3}$C, (Fe-Co)$_{3}$C, and their alloys with boron, nitrogen, and transition metals: A first-principles study
本研究利用 FPLO 密度泛函计算系统考察六方和正交 Fe-Co 碳化物及其 B、N、过渡金属合金的磁性质，识别出硬磁候选材料并首次揭示 MAE 的近等电子规律。
Theory of tunnel magnetoresistance in magnetic tunnel junctions with hexagonal boron nitride barriers: mechanism and application to ferromagnetic alloy electrodes
National Institute for Materials Science (NIMS)（物质材料研究机构）；Kyoto Institute of Technology（京都工艺纤维大学）
Multiscale Modeling of Vacancy-Cluster Interactions and Solute Clustering Kinetics in Multicomponent Alloys
University of Michigan（密歇根大学）；GM Global Technical Center, General Motors Company（通用汽车公司全球技术中心）；Department of Materials Science and Engineering, University of Michigan（密歇根大学材料科学与工程系）；Department of Mechanical Engineering, University of Michigan（密歇根大学机械工程系）
A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: a new analysis of solute clustering in Al-alloys
Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation
石墨烯的改性以在其电子光谱中打开一个强大的间隙对于其在场效应晶体管和光化学应用中的使用至关重要。受最近在制备石墨烯和氮化硼（BN）的均匀合金中的实验成功的启发，我们在这里考虑通过成分和构型修改来工程化C $_{2x}$ B $_{1-x}$ N $_{1-x}$合金的电子结构和带隙。我们从已经具有大带隙的BN端元开始，然后表明：（a）带隙原则上可以通过C $(x<0.25)$的适度取代降低到约2 eV;以及（b）C $_{2x}$ B $_{1-x}$ N $_{1-x}$的电子结构不仅可以通过组成$x$，而且可以通过BN基质中的C取代基所采用的构型来进一步调节。我们的分析，准确的筛选混合功能计算的基础上，提供了一个清晰的理解之间的相关性的带隙和聚集的C原子的水平：带隙减少最大时的C原子被最大限度地隔离，并增加与聚集的C原子由于形成的结合和反结合带与杂化的占据和空的缺陷状态。我们确定相对于真空的价带和导带边缘的位置，并讨论了2D C $_{2x}$ B $_{1-x}$ N $_{1-x}$合金在光催化应用中的潜在用途的影响。最后，我们评估这些合金的形成使用来自第一性原理的团簇膨胀模型的热力学限制。
Developing a valence force field model for wurtzite semiconductors by exploiting similarities with [111]-oriented zinc blende systems: The case of wurtzite boron nitride, III-N materials and (B,In,Ga)N alloys
Tyndall National Institute（丁达尔国家研究所）；University College Cork（科克大学）
Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions
为了研究磁性合金主相中取代基的微观结构，我们将DTW（dynamic time wraping）聚类技术应用于X射线衍射（XRD）谱图。聚类被发现执行良好，以确定成功率（约90%）的取代基的浓度。足够的性能归因于DTW处理的性质，以过滤掉不相关的信息，如峰强度（由于多晶样品中衍射条件的不可控性）和峰位置的均匀移位（由于晶格的热膨胀）。
Formation and protection of an Eu-Ir surface compound below hexagonal boron nitride
Centro de Física de Materiales (CSIC-UPV-EHU) and Materials Physics Center (MPC)（材料物理中心）；Departamento de Física Aplicada I, Universidad del País Vasco UPV/EHU（巴斯克大学应用物理学系）；Chalmers University of Technology（查尔姆斯理工大学）；Department of Physics, BITS Pilani, Hyderabad Campus（巴塔纳理工学院海德拉巴校区物理系）；Donostia International Physics Center（圣塞巴斯蒂安国际物理中心）
High-T$_c$ Superconductivity in doped boron-carbon clathrates
我们报道了最近合成的XB $_3$ C $_3$包合物的热力学和超导性质的高通量从头计算研究。这些化合物，其中硼和碳形成一个海绵状网络的相互连接的笼，每个包围一个中心X原子，是有吸引力的候选人，以实现高Tc常规超导在环境压力下，由于同时存在的刚性B-C共价网络和可调的电荷库，由客体原子提供。三元化合物如CaB $_3$ C $_3$、SrB $_3$ C $_3$和BaB $_3$ C $_3$在中等压力或环境压力下预计表现出T $_c$ $\lt$ 50 K，如果通过用一价碱金属替换二价碱土金属以形成有序的$XY$ B $_6$ C $_6$合金来对原始化合物进行空穴掺杂，则T $_c$ 50 K可进一步增加至77 K。
Synergetic enhancement of power factor and suppression of lattice thermal conductivity via electronic structure modification and nanostructuring on Ni and B co-doped p-type Si-Ge alloy
