Abstract
Several specific physical properties of alloys can be determined by first-principles (typically via density functional theory, DFT) due to the enormous gain in high-performance computing over the last decades. This article is devoted to the discussion of the high-throughput approach to band structures calculations. We present the computational key for the auto-generation band structure on the high-throughput calculating platform. This method is based on a standard creation of k-point paths for band. This standardization is automatic and fully integrated for the 14 Bravais lattices, the conventional and primitive unit cells, and the coordinates of the high symmetry k-path in the Brillouin zones. Some band structures for transition metal doped Hexaborides are given as example.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Koinuma, H., Takeuchi, I.: Nat. Mater 3, 429 (2004)
Spivack, J.L., Cawse, J.N., Whisenhunt, D.W., Johnson, B.F., Shalyaev, K.V., Male, J., Pressman, E.J., Ofori, J.Y., Solovrichik, G.L., Patel, B.P., Chuck, T.L., Smith, D.J., Jordan, T.M., Brennan, M.R., Kilmer, R.J., Williams, E.D.: App. Cata. A 5, 254 (2003)
Boussie, T.R., Diamond, G.M., Goh, C., Hall, K.A., LaPointe, A.M., Leclerc, M., Lund, C., Murphy, V., Shoemaker, J.A.W., Tracht, U., Turner, H., Zhang, J., Uno, T., Rosen, R.K., Stevens, J.C.: J. Am. Chem. Soc. 125, 4306 (2003)
Potyrailo, R.A., Chisholm, B.J., Morris, W.G., Cawse, J.N., Flanagan, W.P., Hassib, L., Molaison, C.A., Ezbiansky, K., Medford, G., Reitz, H.: J. Comb. Chem. 5, 472 (2003)
Potyrailo, R.A., Takeuchi, I.: Measure. Sci. Tech. 16, 1 (2005)
Chiang, Y.-M., Sadoway, D.R., Aydinol, M.K., Jang, Y.-I., Huang, B., Ceder, G.: Nature 392, 472 (1998)
Jóhannesson, G.H., Bligaard, T., Ruban, A.V., Skriver, H.L., Jacobsen, K.W., Nørskov, J.K.: Phys. Rev. Lett. 88, 255506 (2002)
Stucke, D.P., Crespi, V.H.: Nano Lett. 3, 1183 (2003)
Yu, L., Zunger, A.: Phys. Rev. Lett. 108, 068701 (2012)
Hasan, M.Z., Kane, C.L.: Rev. Mod. Phys. 82, 3045 (2010)
Madsen, G.K.H.: J. Am. Chem. Soc. 128, 12140 (2006)
Maier, W.F., Stöwe, K., Sieg, S.: Angew. Chem. Int. Ed. 46, 6016 (2007)
Taylor, R.H., Curtarolo, S., Hart, G.L.W.: Phys. Rev. B 84, 084101 (2011)
Kolmogorov, A.N., Shah, S., Margine, E.R., Bialon, A.F., Hammerschmidt, T., Drautz, R.: Phys. Rev. Lett. 105, 217003 (2010)
Nakamura, E., Sato, K.: Nat. Mater. 10, 158 (2011)
Yuasa, S., Djayaprawira, D.D.: J. Phys. D 40, R337 (2007)
Tian, N., Zhou, Z.Y., Sun, S.G., Ding, Y., Wang, Z.L.: Science 316, 732 (2007)
Chepulskii, R.V., Curtarolo, S.: ACS Nano 5, 247 (2011)
Niu, H., Wang, J., Chen, X., Li, D., Li, Y., Lazar, P., Podloucky, R., Kolmogorov, A.N.: Phys. Rev. B 85, 144116 (2012)
Setyawan, W., Curtarolo, S.: Comput. Mater. Sci. 49, 299 (2010)
Jain, A., Hautier, G., Moore, C.J., Ong, S.P., Fischer, C.C., Mueller, T., Persson, K.A., Ceder, G.: Comput. Mater. Sci. 50, 2295 (2011)
Ong, S.P., Jain, A., Hautier, G., Kang, B., Ceder, G.: Electrochem. Commun. 12, 427 (2010)
Kim, J.C., Moore, C.J., Kang, B., Hautier, G., Jain, A., Ceder, G.: J. Electrochem. Soc. 158, A309 (2011)
Ong, S.P., Chlia, S., Jain, A., Brafman, M., Gunter, D., Ceder, G., Persson, K.A.: Comput. Mater. Sci. 97, 209 (2015)
Hachmann, J., Olivares-Amaya, R., Atahan-Evrenk, S., Amador-Bedolla, C., Sánchez-Carrera, R.S., Gold-Parker, A., Vogt, L., Brockway, A.M., Aspuru-Guzik, A.: J. Phys. Chem. Lett. 2, 2241 (2011)
Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstaete, M., Zérah, G., Jollet, F.: Comput. Mater. Sci. 25, 478 (2002)
Torrent, M., Jollet, F., Bottin, F., ZérahX, G., Gonze, X.: Comput. Mater. Sci. 42, 337 (2008)
Blöchl, P.: Phys. Rev. B 50, 17953 (1994)
Dresselhaus, M.S., Dresselhaus, G., Jorio, A.: Group Theory: Applications to the Physics of Condensed Matter. Springer, Berlin (2008)
Degiorgi, L., Felder, E., Ott, H.R., Sarrao, J.L., Fisk, Z.: Phys. Rev. Lett. 79, 5134 (1997)
Süllow, S., Prasad, I., Aronson, M.C., Bogdanovich, S., Sarrao, J.L., Fisk, Z.: Phys. Rev. B 62, 11626 (2000)
Broderick, S., Ruzicka, B., Degiorgi, L., Ott, H.R.: Phys. Rev. B 65, 121102(R) (2002)
Jun, J., Jiang, B., Lemin, L.: ACTA Phys-Chem. Sinic 24, 1 (2008)
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2019 Springer Nature Switzerland AG
About this paper
Cite this paper
Pan, Z., Pan, Y., Jiang, J., Zhao, L. (2019). High-Throughput Electronic Band Structure Calculations for Hexaborides. In: Arai, K., Bhatia, R., Kapoor, S. (eds) Intelligent Computing. CompCom 2019. Advances in Intelligent Systems and Computing, vol 998. Springer, Cham. https://doi.org/10.1007/978-3-030-22868-2_29
Download citation
DOI: https://doi.org/10.1007/978-3-030-22868-2_29
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-22867-5
Online ISBN: 978-3-030-22868-2
eBook Packages: Intelligent Technologies and RoboticsIntelligent Technologies and Robotics (R0)