L.-D. Zhao, S.-H. Lo, Y. Zhang, H. Sun, G. Tan, C. Uher, C. Wolverton, V. P. Dravid, and M. G. Kanatzidis, Nature (London) 508, 373 (2014). NATUAS 0028-0836 10.1038/nature13184
H. G. von Schnering and H. Wiedemeier, Z. Kristallogr. 156, 143 (1981). ZEKRDZ 0044-2968 10.1524/zkri.1981.156.14.143
J. Yang, G. Zhang, G. Yang, C. Wang, and Y. X. Wang, J. Alloys Compd. 644, 615 (2015). JALCEU 0925-8388 10.1016/j.jallcom.2015.04.175
E. K. Chere, Q. Zhang, K. Dahal, F. Cao, J. Mao, and Z. Ren, J. Mater. Chem. A 4, 1848 (2016). 10.1039/C5TA08847J
F. Q. Wang, S. Zhang, J. Yu, and Q. Wang, Nanoscale 7, 15962 (2015). NANOHL 2040-3364 10.1039/C5NR03813H
Y.-M. Han, J. Zhao, M. Zhou, X.-X. Jiang, H.-Q. Leng, and L.-F. Li, J. Mater. Chem. A 3, 4555 (2015). 10.1039/C4TA06955B
S. R. Popuri, M. Pollet, R. Decourt, F. D. Morrison, N. S. Bennett, and J. W. G. Bos, J. Mater. Chem. C 4, 1685 (2016). 10.1039/C6TC00204H
S. H. Rhim, J.-H. Lee, and S. C. Hong, AIP Adv. 5, 117147 (2015). AAIDBI 2158-3226 10.1063/1.4936636
D. D. Cuong, S. H. Rhim, J.-H. Lee, and S. C. Hong, AIP Adv. 5, 117147 (2015). AAIDBI 2158-3226 10.1063/1.4936636
R. Guo, X. Wang, Y. Kuang, and B. Huang, Phys. Rev. B 92, 115202 (2015). PRBMDO 1098-0121 10.1103/PhysRevB.92.115202
M. Verstraete and Z. Zanolli, in Computing Solids: Models, Ab-initio Methods and Supercomputing, Lecture Notes of the 45th Spring School 2014, edited by S. Blügel, N. Helbig, V. Meden, and D. Wortmann (Schriften des Forschungszentrums Jülich, 2014), Vol. 35, p. C2.
O. Hellman, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B 84, 180301 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.180301
R. Martoňák, Eur. Phys. J. B 79, 241 (2011). EPJBFY 1434-6028 10.1140/epjb/e2010-10763-x
R. Martoňák, A. Laio, M. Bernasconi, C. Ceriani, P. Raiteri, F. Zipoli, and M. Parrinello, Z. Kristallogr. 220, 489 (2005). ZEKRDZ 0044-2968 10.1524/zkri.220.5.489.65078
G. K. H. Madsen and D. J. Singh, Comput. Phys. Commun. 175, 67 (2006). CPHCBZ 0010-4655 10.1016/j.cpc.2006.03.007
See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevLett.117.276601 for, which includes Refs. [16,19-50].
X. Gonze, Z. Kristallogr. 220, 558 (2005). ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
Y. A. Timofeev, B. V. Vinogradov, and V. B. Begoulev, Phys. Solid State 39, 207 (1997). PSOSED 1063-7834 10.1134/1.1130136
S. Sassi, C. Candolfi, J.-B. Vaney, V. Ohorodniichuk, P. Masschelein, A. Dauscher, and B. Lenoir, Appl. Phys. Lett. 104, 212105 (2014). APPLAB 0003-6951 10.1063/1.4880817
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, An Augmented Plane WaVe Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Austria, 2001), ISBN 3-9501031-1-2.
E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993). PRBMDO 0163-1829 10.1103/PhysRevB.47.13164
A. H. Romero, E. K. U. Gross, M. J. Verstraete, and O. Hellman, Phys. Rev. B 91, 214310 (2015). PRBMDO 1098-0121 10.1103/PhysRevB.91.214310
O. Hellman, P. Steneteg, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B 87, 104111 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.104111
O. Hellman and I. A. Abrikosov, Phys. Rev. B 88, 144301 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.144301
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993). PRBMDO 0163-1829 10.1103/PhysRevB.48.13115
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
S. Nosé, Molec. Phys. 52, 255 (1984). 10.1080/00268978400101201
W. G. Hoover, Phys. Rev. A 31, 1695 (1985). PLRAAN 0556-2791 10.1103/PhysRevA.31.1695
P. Steneteg, O. Hellman, O. Y. Vekilova, N. Shulumba, F. Tasndi, and I. A. Abrikosov, Phys. Rev. B 87, 094114 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.094114
M. Omini and A. Sparavigna, Physica B: Condensed Matter 212, 101 (1995). PHYBE3 0921-4526 10.1016/0921-4526(95)00016-3
D. A. Broido, A. Ward, and N. Mingo, Phys. Rev. B 72, 014308 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.014308
S. Lee, K. Esfarjani, T. Luo, J. Zhou, Z. Tian, and G. Chen, Nat. Commun. 5, 3525 (2014). NCAOBW 2041-1723 10.1038/ncomms4525
R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.085108
A. E. Mattsson and R. Armiento, Phys. Rev. B 79, 155101 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.155101
R. Martoňák, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 075503 (2003). PRLTAO 0031-9007 10.1103/PhysRevLett.90.075503
G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Phys. Rev. B 79, 155107 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.155107
S. Nosé, J. Chem. Phys. 81, 511 (1984). JCPSA6 0021-9606 10.1063/1.447334
D. M. Bylander and L. Kleinman, Phys. Rev. B 46, 13756 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.46.13756
C. G. Van de Walle and J. Neugebauer, J. Appl. Phys. 95, 3851 (2004). JAPIAU 0021-8979 10.1063/1.1682673
G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.51.4014
P. B. Allen, Phys. Rev. B 17, 3725 (1978). PLRBAQ 0556-2805 10.1103/PhysRevB.17.3725
T. Chattopadhyay, J. Pannetier, and H. V. Schnering, J. Phys. Chem. Solids 47, 879 (1986). JPCSAW 0022-3697 10.1016/0022-3697(86)90059-4
C. Bera, S. Jacob, I. Opahle, N. S. H. Gunda, R. Chmielowski, G. Dennler, and G. K. H. Madsen, Phys. Chem. Chem. Phys. 16, 19894 (2014). PPCPFQ 1463-9076 10.1039/C4CP02871F
S. Bhattacharya, N. S. H. Gunda, R. Stern, S. Jacobs, R. Chmielowski, G. Dennler, and G. K. H. Madsen, Phys. Chem. Chem. Phys. 17, 9161 (2015). PPCPFQ 1463-9076 10.1039/C4CP05991C
G. Shi and E. Kioupakis, J. Appl. Phys. 117, 065103 (2015). JAPIAU 0021-8979 10.1063/1.4907805
X. Guan, P. Lu, L. Wu, L. Han, G. Liu, Y. Song, and S. Wang, J. Alloys Compd. 643, 116 (2015). JALCEU 0925-8388 10.1016/j.jallcom.2015.04.073
H. Chandrasekhar, R. Humphreys, U. Zwick, and M. Cardona, Phys. Rev. B 15, 2177 (1977). PLRBAQ 0556-2805 10.1103/PhysRevB.15.2177
S. Alptekin, J. Mol. Model. 17, 2989 (2011). JMMOFK 0948-5023 10.1007/s00894-011-1019-2
J. Carrete, N. Mingo, and S. Curtarolo, Appl. Phys. Lett. 105, 101907 (2014). APPLAB 0003-6951 10.1063/1.4895770
A. Laio and F. L. Gervasio, Rep. Prog. Phys. 71, 126601 (2008). RPPHAG 0034-4885 10.1088/0034-4885/71/12/126601
A. Laio and M. Parrinello, in Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology (Springer, New York, 2006), Vol. 1, p. 315.
R. Martoňák, D. Donadio, A. R. Oganov, and M. Parrinello, Nat. Mater. 5, 623 (2006). NMAACR 1476-1122 10.1038/nmat1696
A. J. Hong, L. Li, H. X. Zhu, Z. B. Yan, J.-M. Liu, and Z. F. Ren, J. Mater. Chem. A 3, 13365 (2015). 10.1039/C5TA01703C