使用一般变换矩阵进行能带展开：从代码实现到光电子能谱的解释
Band unfolding with a general transformation matrix: from code implementation to interpretation of photoemission spectra
AI总结：
本文扩展了 fold2Bloch 软件包，通过引入任意变换矩阵实现超胞与原胞间的能带展开，克服了传统仅缩放晶格矢量的限制，并支持原胞与惯用胞转换及旋转，成功应用于 Sr$_2$IrO$_4$ 和 SrIrO$_3$ 的 ARPES 数据解释。
摘要：
将超胞能带结构展开到原胞布里渊区对于理解结构畸变、无序、缺陷和固溶体对材料电子结构的影响具有重要意义。在解释角分辨光电子能谱（ARPES）测量结果时，能带展开的必要性也得到了认可。我们通过实现用于建立原胞与超胞之间关系的任意变换矩阵，描述了 fold2Bloch 软件包的扩展。这一进展使我们能够克服仅通过缩放原胞晶格矢量构建超胞的局限性，从而实现原胞与惯用胞之间的转换，并支持包含旋转操作。fold2Bloch 作为 FORTRAN 代码在 GitHub 仓库上公开提供。它与全电子全势 WIEN2k 和赝势 VASP 密度泛函理论软件包对接。fold2Bloch 还配备了额外的前后处理实用程序，用于在超胞中生成 k 点（使其在展开后落在原胞布里渊区中的所需路径上）以及绘制展开后的能带结构。我们选取 Sr$_2$IrO$_4$ 作为示例，首次展示了其正确展开的能带结构，并与 ARPES 测量结果进行了直接比较。此外，还讨论了能带展开对于解释 SrIrO$_3$ ARPES 数据的关键重要性，并作为前瞻性视角进行了阐述。
英文摘要：
Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on materials electronic structure. Necessity of the band unfolding is also recognised in interpretation of angle-resolved photoemission spectroscopy (ARPES) measurements. We describe an extension of the fold2Bloch package by implementing an arbitrary transformation matrix used to establish a relation between primitive cell and supercell. This development allows us to overcome limitations of supercells constructed exclusively by scaling of primitive cell lattice vectors. It becomes possible to transform between primitive and conventional cells as well as include rotations. The fold2Bloch is publicaly available from a GitHub repository as a FORTRAN code. It interfaces with the all-electron full-potential WIEN2k and the pseudopotential VASP density functional theory packages. The fold2Bloch is supplemented by additional pre- and post-processing utilities that aid in generating k points in the supercell (such that they later fall onto a desired path in the primitive Brillouin zone after unfolding) and plotting the unfolded band structure. We selected Sr$_2$IrO$_4$ as an illustrative example and, for the first time, present its properly unfolded band structure in direct comparison with ARPES measurements. In addition, critical importance of the band unfolding for interpretation of SrIrO$_3$ ARPES data is illustrated and discussed as a perspective.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
