{"file_date_updated":"2020-08-30T15:06:10Z","date_created":"2020-08-28T11:31:26Z","has_accepted_license":"1","abstract":[{"lang":"eng","text":"We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle spin-flip Stoner excitations and collective spin-wave modes, can be obtained. The susceptibility is derived from many-body perturbation theory and includes dynamic correlation through a summation over ladder diagrams that describe the coupling of electrons and holes with opposite spins. In contrast to earlier studies, we do not use a model potential with adjustable parameters for the electron-hole interaction but employ the random-phase approximation. To reduce the numerical cost for the calculation of the four-point scattering matrix we perform a projection onto maximally localized Wannier functions, which allows us to truncate the matrix efficiently by exploiting the short spatial range of electronic correlation in the partially filled d or f orbitals. Our implementation is based on the full-potential linearized augmented-plane-wave method. Starting from a ground-state calculation within the local-spin-density approximation (LSDA), we first analyze the matrix elements of the screened Coulomb potential in the Wannier basis for the 3d transition-metal series. In particular, we discuss the differences between a constrained nonmagnetic and a proper spin-polarized treatment for the ferromagnets Fe, Co, and Ni. The spectrum of single-particle and collective spin excitations in fcc Ni is then studied in detail. The calculated spin-wave dispersion is in good overall agreement with experimental data and contains both an acoustic and an optical branch for intermediate wave vectors along the [100] direction. In addition, we find evidence for a similar double-peak structure in the spectral function along the [111] direction. To investigate the influence of static correlation we finally consider LSDA+U as an alternative starting point and show that, together with an improved description of the Fermi surface, it yields a more accurate quantitative value for the spin-wave stiffness constant, which is overestimated in the LSDA."}],"oa":"1","quality_controlled":"1","article_number":"054434","doi":"10.1103/PhysRevB.81.054434","file":[{"file_size":711970,"date_updated":"2020-08-30T15:06:10Z","file_name":"PhysRevB.81.054434.pdf","creator":"schindlm","description":"© 2010 American Physical Society","date_created":"2020-08-28T11:33:17Z","relation":"main_file","title":"Wannier-function approach to spin excitations in solids","access_level":"open_access","content_type":"application/pdf","file_id":"18561"}],"ddc":["530"],"isi":"1","issue":"5","publication_status":"published","volume":81,"department":[{"_id":"296"}],"publication_identifier":{"issn":["1098-0121"],"eissn":["1550-235X"]},"_id":"18560","title":"Wannier-function approach to spin excitations in solids","citation":{"bibtex":"@article{Şaşıoğlu_Schindlmayr_Friedrich_Freimuth_Blügel_2010, title={Wannier-function approach to spin excitations in solids}, volume={81}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>}, number={5054434}, journal={Physical Review B}, publisher={American Physical Society}, author={Şaşıoğlu, Ersoy and Schindlmayr, Arno and Friedrich, Christoph and Freimuth, Frank and Blügel, Stefan}, year={2010} }","short":"E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, S. Blügel, Physical Review B 81 (2010).","chicago":"Şaşıoğlu, Ersoy, Arno Schindlmayr, Christoph Friedrich, Frank Freimuth, and Stefan Blügel. “Wannier-Function Approach to Spin Excitations in Solids.” <i>Physical Review B</i> 81, no. 5 (2010). <a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">https://doi.org/10.1103/PhysRevB.81.054434</a>.","mla":"Şaşıoğlu, Ersoy, et al. “Wannier-Function Approach to Spin Excitations in Solids.” <i>Physical Review B</i>, vol. 81, no. 5, 054434, American Physical Society, 2010, doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>.","ama":"Şaşıoğlu E, Schindlmayr A, Friedrich C, Freimuth F, Blügel S. Wannier-function approach to spin excitations in solids. <i>Physical Review B</i>. 2010;81(5). doi:<a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>","ieee":"E. Şaşıoğlu, A. Schindlmayr, C. Friedrich, F. Freimuth, and S. Blügel, “Wannier-function approach to spin excitations in solids,” <i>Physical Review B</i>, vol. 81, no. 5, Art. no. 054434, 2010, doi: <a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">10.1103/PhysRevB.81.054434</a>.","apa":"Şaşıoğlu, E., Schindlmayr, A., Friedrich, C., Freimuth, F., &#38; Blügel, S. (2010). Wannier-function approach to spin excitations in solids. <i>Physical Review B</i>, <i>81</i>(5), Article 054434. <a href=\"https://doi.org/10.1103/PhysRevB.81.054434\">https://doi.org/10.1103/PhysRevB.81.054434</a>"},"external_id":{"isi":["000274998000084"],"arxiv":["1002.4897"]},"user_id":"458","year":"2010","intvolume":"        81","status":"public","author":[{"full_name":"Şaşıoğlu, Ersoy","last_name":"Şaşıoğlu","first_name":"Ersoy"},{"orcid":"0000-0002-4855-071X","first_name":"Arno","id":"458","last_name":"Schindlmayr","full_name":"Schindlmayr, Arno"},{"full_name":"Friedrich, Christoph","last_name":"Friedrich","first_name":"Christoph"},{"first_name":"Frank","last_name":"Freimuth","full_name":"Freimuth, Frank"},{"first_name":"Stefan","last_name":"Blügel","full_name":"Blügel, Stefan"}],"publisher":"American Physical Society","publication":"Physical Review B","type":"journal_article","date_updated":"2022-11-11T06:46:09Z","article_type":"original","language":[{"iso":"eng"}]}