mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal Universitymrisel-93Research ArticleСтатьиCalculation of the matrix elements of the long-range Coulomb interaction in low-symmetry crystalsAnikeenokO. A.

Kremlevskaya 18, Kazan 420008

Oleg.Anikeenok@kpfu.ruKazan Federal UniversityRussian Federation20180406201820118105 (8 pp.)Copyright © Anikeenok O.A., 20242024Anikeenok O.A.Anikeenok O.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.mrsej.ru/jour/article/view/93

The expressions for calculating the matrix elements of the Coulomb interaction between an electron and a low-symmetry infinite crystal lattice have been obtained. One-center matrix elements are considered. The Gaussian type of orbitals (GTO) is used in calculations. All expressions are absolutely and rapidly converging series in the space of reciprocal lattice vectors.

localized orbitalsinfinite crystal latticeMadelung energyorbital energyThis work was supported by the subsidy of the Ministry of Education and Science of the Russian Federation allocated to Kazan Federal University in the frame of the state assignment in the area of scientific activities for performing research project (Grant No. 3.2166.2017).ReferencesEwald P.P. Ann. der Physik 64, 253 (1921)Ewald P.P. Ann. der Physik 64, 253 (1921)Evjen H.M. Phys. Rev. 39, 675 (1932)Evjen H.M. Phys. Rev. 39, 675 (1932)Sabry A., Ayadi M., Choukn A. Comput. Mater. Sci. 18, 345 (2000)Sabry A., Ayadi M., Choukn A. Comput. Mater. Sci. 18, 345 (2000)Horiuchi S., Shirakawa T., Ohta Y. Phys. Rev. B 77, 155120 (2008)Horiuchi S., Shirakawa T., Ohta Y. Phys. Rev. B 77, 155120 (2008)Anikeenok O.A. Magn. Reson. Solids 13, 27 (2011)Anikeenok O.A. Magn. Reson. Solids 13, 27 (2011)Anikeenok O.A. Phys. Solid State 54, 1847 (2012) (Fizika Tverdogo Tela 54, 1733 (2012), in Russian)Anikeenok O.A. Phys. Solid State 54, 1847 (2012) (Fizika Tverdogo Tela 54, 1733 (2012), in Russian)Falin M.L., Anikeenok O.A., Latypov V.A., Khaidukov N.M., Callens F., Vrielinck H., Hoefstaetter A. Phys. Rev. B 80, 174110 (2009)Falin M.L., Anikeenok O.A., Latypov V.A., Khaidukov N.M., Callens F., Vrielinck H., Hoefstaetter A. Phys. Rev. B 80, 174110 (2009)Anikeenok O.A. Phys. Solid State 55, 2304 (2013) (Fizika Tverdogo Tela 55, 2190 (2013), in Russian)Anikeenok O.A. Phys. Solid State 55, 2304 (2013) (Fizika Tverdogo Tela 55, 2190 (2013), in Russian)Acimoto J., Gotoh Y., Oosawa Y. Acta Crystallogr. 50, 160 (1994)Acimoto J., Gotoh Y., Oosawa Y. Acta Crystallogr. 50, 160 (1994)Burbank R.D., Evans H.T. Acta Crystallogr. 1, 330 (1948)Burbank R.D., Evans H.T. Acta Crystallogr. 1, 330 (1948)Clementi E., Mclean F.D. Phys. Rev. 133, A419 (1964)Clementi E., Mclean F.D. Phys. Rev. 133, A419 (1964)

The authors declare that there are no conflicts of interest present.