BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6 octahedra (extension and contraction of the Bi-O bond lengths). Standard Density Functional Theory (DFT) calculations fail to obtain the crystal structure instability caused by the pure breathing distortions. Combining effects of the breathing distortions and tilting of the BiO6 octahedra allows DFT to reproduce qualitatively experimentally observed insulator with monoclinic crystal structure but gives strongly underestimate breathing distortion parameter and energy gap values. In the present work we reexamine the BaBiO3 problem within the GGA+U method using a Wannier functions basis set for the Bi 6s-band. Due to high oxidation state of bismuth in this material the Bi 6s-symmetry Wannier function is predominantly extended spatially on surrounding oxygen ions and hence differs strongly from a pure atomic 6s-orbital. That is in sharp contrast to transition metal oxides (with exclusion of high oxidation state compounds) where the major part a of d-band Wannier function is concentrated on metal ion and a pure atomic d-orbital can serve as a good approximation. The GGA+U calculation results agree well with experimental data, in particular with experimental crystal structure parameters and energy gap values. Moreover, the GGA+U method allows one to reproduce the crystal structure instability due to the pure breathing distortions without octahedra tilting.
Anisotropic phonon conduction and lattice distortions in CMR-type bilayer manganite (La$_{1-z}$Pr$_{z}$)$_{1.2}$Sr$_{1.8}$Mn$_{2}$O$_{7}$ (z=0,0.2,0.4 and 0.6) single crystals
本文系统地研究了（La $_{1-z}$ Pr $_{z}$）$_{1.2}$ Sr $_{1.8}$ Mn $_{2}$ O $_{7}$（$z$（Pr）= 0.2，0.4）单晶的热导率随温度和磁场的变化。和0.6。晶格畸变由于Pr-取代和各向异性的热导率在双层锰氧化物中的不同的弛豫模型的基础上提出的金属和绝缘状态的局部晶格畸变的Maderda等。巨磁热效应的缩放作为磁化强度的函数，并讨论了由于Pr-取代的$e_g$ -电子轨道状态的占领的系统变化的基础上。
Effects of the structural distortion on the electronic band structure of {\boldmath $\rm Na Os O_3$} studied within density functional theory and a three-orbital model
G-type antiferromagnetism and orbital ordering due to the crystal field from the rare-earth ions induced by the GdFeO_3-type distortion in RTiO_3 with R=La, Pr, Nd and Sm
Spontaneous lattice distortion and crystal field effects in HoB4
Institute of Physics of the Czech Academy of Sciences（捷克科学院物理研究所）；Hochfeld-Magnetlabor Dresden (HLD-EMFL) and Würzburg-Dresden Cluster of Excellence ct.qmat, Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿强磁场实验室（HLD-EMFL）与维尔茨堡-德累斯顿卓越集群ct.qmat，亥姆霍兹德累斯顿-罗斯多夫中心）；Department of Condensed Matter Physics, Charles University（查理大学凝聚态物理系）；Department of Quantum Matter, AdSE, Hiroshima University（广岛大学量子物质研究中心（AdSE））；Department of Physics, University of Warwick（华威大学物理系）；National Physical Laboratory（英国国家物理实验室）；Institut fur Festkörper- und Materialphysik, TU Dresden（德累斯顿工业大学固体与材料物理研究所）
Jahn-Teller distortions and charge, orbital and magnetic orders in NaMn7O12
通过使用能带结构计算，我们证明了先前报道的[Nat. Materials { \bf 3}，48（2004）] NaMn $_7$ O $_{12}$的实验晶体和磁性结构彼此不一致。晶格的优化使我们能够预测一个新的晶体结构的低温相，这是定性不同于之前提出的。AFM-CE型的磁序稳定了结构，使Mn $^{3+}_B$ O $_6$八面体拉长而不压缩，使NaMn $_7$ O $_{12}$从反常的Jahn-Teller系统中消失。结果表明，即使在立方相中也存在轨道关联，而电荷有序仅出现在低温畸变相中。
Controlling structural distortion in the geometrically frustrated layered cobaltate YBaCo4O7+δ by Fe substitution and its role on magnetic correlations
Stretched exponential behavior in remanent lattice striction of a (La,Pr)$_{1.2}$Sr$_{1.8}$Mn$_{2}$O$_{7}$ bilayer manganite single crystal
本文研究了（La，Pr）$_{1.2}$ Sr $_{1.8}$ Mn $_{2}$ O $_{7}$单晶的弛豫磁致伸缩随时间的变化，以研究双层锰氧化物晶格畸变的慢动力学。双交换和Jahn-Teller型轨道-晶格相互作用之间的竞争导致所观察到的晶格轮廓遵循拉伸指数函数。这一发现表明，空间增长的本地晶格畸变加上电子$_{g}$ -电子轨道强烈相关的外观场诱导的CMR效应。
The interplay of electronic reconstructions, lattice distortions, and surface oxygen vacancies in insulator-metal transition of LaAlO$_{3}$/SrTiO$_{3}$
Combined single crystal polarized XAFS and XRD at high pressure: probing the interplay between lattice distortions and electronic order at multiple length scales in high $T_c$ cuprates
一些最奇特的材料特性来自于具有短相关长度（~10-500 μ m）的电子态，这表明局部结构对称性可能在它们的行为中起着相关的作用。在这里，我们讨论了在高压下结合使用偏振x射线吸收精细结构和x射线衍射作为一种强大的方法来调整和探测在多个长度尺度的结构和电子订单。除了解决一些与这些实验相关的技术挑战，我们说明了这种方法与铜氧化物La $_{1.875}$ Ba $_{0.125}$ CuO $_4$，其中电子顺序的压力的响应只能通过探测在相关的长度尺度的结构中获得的结果。
Phase stability and the effect of lattice distortions on electronic properties and half-metallic ferromagnetism of Co2FeAl Heusler alloy: An ab initio study
Electronic correlations and fluctuating lattice distortions in vanadium dioxide
Collège de France, PSL Research University（法兰西学院，PSL研究大学）；Institute of Theoretical Physics, University of Hamburg（汉堡大学理论物理研究所）；The Hamburg Centre for Ultrafast Imaging（汉堡超快成像中心）；RWTH Aachen University（亚琛工业大学）；Institut für Theoretische Physik und Astrophysik and Würzburg-Dresden Cluster of Excellence ct.qmat, Universität Würzburg（维尔茨堡大学理论物理与天体物理研究所及维尔茨堡-德累斯顿卓越集群ct.qmat）
Complex structure due to As bonding and interplay with electronic structure in superconducting BaNi2As2
BaNi 2 As 2是一种与铁基超导体化学性质相关的超导体，具有复杂且知之甚少的结构相变。基于第一性原理计算，我们发现实际上存在两种不同的竞争结构。这些结构从电子、输运和成键的观点来看非常不同，但在能量上接近。这些出现由于复杂的作为键合图案和驱动器的Ni层的失真。这得到了光电发射实验的支持。这导致了电子和结构行为的相互作用，包括电子输运的诱导各向异性。这些扭曲之间的竞争与BaNi2As2样品中观察到的复杂行为有关。
Crystal growth and electronic properties of a 3D Rashba material, BiTeI, with adjusted carrier concentrations
3D Rashba材料可以成为自旋相关新现象的主要参与者，从金属极端（非常规超导性）到传输中间体（自旋霍尔效应）再到新的绝缘变体（3D拓扑绝缘态）。作为这种3D Rashba材料的基础和应用研究的重要支柱，这项研究建立了候选化合物BiTeI的相当大的单晶的生长，并调整了载流子浓度。采用三种技术（标准垂直布里奇曼、改进的水平布里奇曼和蒸气传输），并通过所选技术成功地生长了具有从金属到绝缘的根本不同的电子状态的BiTeI晶体（> 1 * 1 * 0.2 mm 3）。通过相对论第一性原理计算，得到了BiTeI晶体中载流子浓度的三维Rashba电子态，包括费米面拓扑.
