[ 1 ] Setyawan W, Curtarolo S. High-throughput electronic band structure calculations: challenges and tools. Comput Mater Sci 2010;49(2):299–312. 链接1

[ 2 ] Grosso G, Parravicini GP. Solid state physics. San Diego: Academic Press; 2000. 链接1

[ 3 ] Van Hove L. The occurrence of singularities in the elastic frequency distribution of a crystal. Phys Rev 1953;89(6):1189–93. 链接1

[ 4 ] Bassani F, Parravicini GP. Electronic states and optical transitions in solids. Oxford: Pergamon Press; 1975. 链接1

[ 5 ] Mecholsky NA, Resca L, Pegg IL, Fornari M. Theory of band warping and its effects on thermoelectronic transport properties. Phys Rev B 2014;89 (15):155131. 链接1

[ 6 ] Mecholsky NA, Resca L, Pegg IL, Fornari M. Density of states for warped energy bands. Sci Rep 2016;6(1):22098. 链接1

[ 7 ] Jacoboni C, Reggiani L. The Monte Carlo method for the solution of charge transport in semiconductors with applications to covalent materials. Rev Mod Phys 1983;55(3):645–705. 链接1

[ 8 ] Shi S, Gao J, Liu Y, Zhao Y, Wu Q, Ju W, et al. Multi-scale computation methods: their applications in lithium-ion battery research and development. Chin Phys B 2016;25(1):018212. 链接1

[ 9 ] Hensel JC, Feher G. Cyclotron resonance experiments in uniaxially stressed silicon: valence band inverse mass parameters and deformation potentials. Phys Rev 1963;129(3):1041–62. 链接1

[10] Luttinger JM. Quantum theory of cyclotron resonance in semiconductors: general theory. Phys Rev 1956;102(4):1030–41. 链接1

[11] Hasegawa H. Theory of cyclotron resonance in strained silicon crystals. Phys Rev 1963;129(3):1029–40. 链接1

[12] Dresselhaus G, Kip AF, Kittel C, Wagoner G. Cyclotron and spin resonance in indium antimonide. Phys Rev 1955;98(2):556–7. 链接1

[13] Leotin J, Barbaste R, Askenazy S, Skolnick MS, Stradling RA, Tuchendler J. Hole mass measurement in p-type InP and GaP by submillimetre cyclotron resonance in pulsed magnetic fields. Solid State Commun 1974;15(4):693–7. 链接1

[14] Ousset JC, Leotin J, Askenazy S, Skolnick MS, Stradling RA. Cyclotron resonance measurements of the non-parabolicity of the conduction bands in silicon and germanium. J Phys C Solid State Phys 1976;9(14):2803–8. 链接1

[15] Sarkar CK, Nicholas RJ, Portal JC, Razeghi M, Chevrier J, Massies J. Effect masses and non-parabolicity in GaxIn1xAs. J Phys C Solid State Phys 1985;18 (13):2667–76. 链接1

[16] Nicholas RJ, Portal JC, Houlbert C, Perrier P, Pearsall TP. An experimental determination of the effective masses for GaxIn1xAsyP1y alloys grown on InP. Appl Phys Lett 1979;34(8):492–4. 链接1

[17] Palik ED, Picus GS, Teitler S, Wallis RF. Infrared cyclotron resonance in InSb. Phys Rev 1961;122(2):475–81. 链接1

[18] Skolnick MS, Jain AK, Stradling RA, Leotin J, Ousset JC. An investigation of the anisotropy of the valence band of GaAs by cyclotron resonance. J Phys C Solid State Phys 1976;9(14):2809–21. 链接1

[19] Young DL, Coutts TJ, Kaydanov VI, Gilmore AS, Mulligan WP. Direct measurement of density-of-states effective mass and scattering parameter in transparent conducting oxides using second-order transport phenomena. J Vac Sci Technol A 2000;18(6):2978–85. 链接1

[20] Seiler DG, Stephens AE. The Shubnikov–de Haas effect in semiconductors: a comprehensive review of experimental aspects. In: Seiler DG, editor. Modern problems in condensed matter sciences. Amsterdam: Elsevier Science Publications; 1991. p. 1031–133. 链接1

[21] Leadley DR, Nicholas RJ, Foxon CT, Harris JJ. Measurements of the effective mass and scattering times of composite fermions from magnetotransport analysis. Phys Rev Lett 1994;72(12):1906–9. 链接1

[22] Restorff JB, Houston B, Burke JR, Hayes RE. Measurement of effective mass in In0.9Ga0.1As0.22P0.78 by Shubnikov–de Haas oscillations. Appl Phys Lett 1978;32 (3):189–90. 链接1

[23] Goiran M, Millot M, Poumirol JM, Gherasoiu I, Walukiewicz W, Leotin J. Electron cyclotron effective mass in indium nitride. Appl Phys Lett 2010;96 (5):052117. 链接1

[24] Harper PG, Hodby JW, Stradling RA. Electrons and optic phonons in solids—the effects of longitudinal optical lattice vibrations on the electronic excitations of solids. Rep Prog Phys 1973;36(1):1. 链接1

[25] Stradling RA, Wood RA. The temperature dependence of the band edge effective masses of InSb, InAs and GaAs as deduced from magnetophonon magnetoresistance measurements. J Phys C Solid State Phys 1970;3(5):L94–9. 链接1

[26] Nava F, Canali C, Jacoboni C, Reggiani L, Kozlov SF. Electron effective masses and lattice scattering in natural diamond. Solid State Commun 1980;33 (4):475–7. 链接1

[27] Canali C, Jacoboni C, Nava F, Ottaviani G, Alberigi-Quaranta A. Electron drift velocity in silicon. Phys Rev B 1975;12(6):2265–84. 链接1

[28] Fawcett W, Boardman AD, Swain S. Monte Carlo determination of electron transport properties in gallium arsenide. J Phys Chem Solids 1970;31 (9):1963–90. 链接1

[29] Fawcett W, Paige EGS. Negative differential mobility of electrons in germanium: a Monte Carlo calculation of the distribution function, drift velocity and carrier population in the (111) and (100) minima. J Phys C Solid State Phys 1971;4(13):1801–21. 链接1

[30] Spitzer WG, Fan HY. Determination of optical constants and carrier effective mass of semiconductors. Phys Rev 1957;106(5):882–90. 链接1

[31] Spitzer WG, Whelan JM. Infrared absorption and electron effective mass in ntype gallium arsenide. Phys Rev 1959;114(1):59–63. 链接1

[32] Weisbuch C, Hermann C. Optical detection of conduction-electron spin resonance in GaAs, Ga1xInxAs, and Ga1xAlxAs. Phys Rev B 1977;15 (2):816–22. 链接1

[33] Cardona M, Paul W, Brooks H. The temperature dependence of the polarizability of the free carriers in germanium and silicon. Helv Phys Acta 1960;33:329–46. 链接1

[34] Cardona M. Electron effective masses of InAs and GaAs as a function of temperature and doping. Phys Rev 1961;121(3):752–8. 链接1

[35] Lyden HA. Measurement of the conductivity effective mass in semiconductors using infrared reflection. Phys Rev 1964;134(4A):A1106–12. 链接1

[36] Armiento R, Kozinsky B, Hautier G, Fornari M, Ceder G. High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability. Phys Rev B 2014;89(13):134103. 链接1

[37] Armiento R, Kozinsky B, Fornari M, Ceder G. Screening for high-performance piezoelectrics using high-throughput density functional theory. Phys Rev B 2011;84(1):014103. 链接1

[38] Mounet N, Gibertini M, Schwaller P, Campi D, Merkys A, Marrazzo A, et al. Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds. Nat Nanotechnol 2018;13(3):246–52. 链接1

[39] Burton LA, Ricci F, Chen W, Rignanese GM, Hautier G. High-throughput identification of electrides from all known inorganic materials. Chem Mater 2018;30(21):7521–6. 链接1

[40] Li R, Li X, Xi L, Yang J, Singh DJ, Zhang W. High-throughput screening for advanced thermoelectric materials: diamond-like ABX2 compounds. ACS Appl Mater Interfaces 2019;11(28):24859–66. 链接1

[41] Aykol M, Kim S, Hegde VI, Snydacker D, Lu Z, Hao S, et al. High-throughput computational design of cathode coatings for Li-ion batteries. Nat Commun 2016;7(1):13779. 链接1

[42] Zhu H, Hautier G, Aydemir U, Gibbs ZM, Li G, Bajaj S, et al. Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening. J Mater Chem C 2015;3(40):10554–65. 链接1

[43] Alberi K, Nardelli MB, Zakutayev A, Mitas L, Curtarolo S, Jain A, et al. The 2019 materials by design roadmap. J Phys D Appl Phys 2019;52(1):013001. 链接1

[44] Agapito LA, Fornari M, Ceresoli D, Ferretti A, Curtarolo S, Nardelli MB. Accurate tight-binding Hamiltonians for two-dimensional and layered materials. Phys Rev B 2016;93(12):125137. 链接1

[45] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter 2009;21(39):395502. 链接1

[46] Giannozzi P, Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, et al. Advanced capabilities for materials modelling with Quantum Espresso. J Phys Condens Matter 2017;29(46):465901. 链接1

[47] Supka AR, Lyons TE, Liyanage L, D’Amico P, Al Rahal Al Orabi R, Mahatara S, et al. AFLOWp: a minimalist approach to high-throughput ab initio calculations including the generation of tight-binding Hamiltonians. Comput Mater Sci 2017;136:76–84. 链接1

[48] Agapito LA, Curtarolo S, Nardelli MB. Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery. Phys Rev X 2015;5(1):011006. 链接1

[49] Gopal P, Fornari M, Curtarolo S, Agapito LA, Liyanage LSI, Nardelli MB. Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional. Phys Rev B 2015;91(24):245202. 链接1

[50] Lee S, Wang H, Gopal P, Shin J, Jaim HMI, Zhang X, et al. Systematic band gap tuning of BaSnO3 via chemical substitutions: the role of clustering in mixedvalence perovskites. Chem Mater 2017;29(21):9378–85. 链接1

[51] Gopal P, De Gennaro R, Gusmao MSDS, Al Rahal Al Orabi R, Wang H, Curtarolo S, et al. Improved electronic structure and magnetic exchange interactions in transition metal oxides. J Phys Condens Matter 2017;29(44):444003. 链接1

[52] Dal Corso A. Pseudopotentials periodic table: from H to Pu. Comput Mater Sci 2014;95:337–50. 链接1

[53] Nardelli MB, Cerasoli FT, Costa M, Curtarolo S, De Gennaro R, Fornari M, et al. PAOFLOW: a utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials. Comput Mater Sci 2018;143:462–72. 链接1

[54] Hirao K. Analytic derivative theory based on the Hellmann–Feynman theorem. Can J Chem 1992;70(2):434–42. 链接1

[55] Yates JR, Wang X, Vanderbilt D, Souza I. Spectral and Fermi surface properties from Wannier interpolation. Phys Rev B 2007;75(19):195121. 链接1

[56] Arfken GB, Weber HJ. Mathematical methods for physicists. 6th ed. Boston: Elsevier; 2005. 链接1

[57] Goldstein H, Poole C, Safko J, Addison SR. Classical mechanics. Am J Phys 2002;70(7):782–3. 链接1

[58] Andrevv AA. The band edge structure of the IV–VI semiconductors. J Phys Colloq 1968;29(C4):C4-50–61. 链接1

[59] Vurgaftman I, Meyer JR, Ram-Mohan LR. Band parameters for III–V compound semiconductors and their alloys. J Appl Phys 2001;89(11):5815–75. 链接1

[60] Resca L, Mecholsky NA, Pegg IL. Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures. Phys B 2017;522:66–74. 链接1

[61] Lavasani A, Bulmash D, Sarma SD. Wiedemann–Franz law and Fermi liquids. Phys Rev B 2019;99(8):085104. 链接1

[62] Transtrum MK, Qiu P. Model reduction by manifold boundaries. Phys Rev Lett 2014;113(9):098701. 链接1