In the band theory,first-principles calculations,the tight-binding method and the effective k⋅p model are usually employed to investigate electronic structures of condensed matters.The effective k⋅p model has a compac...In the band theory,first-principles calculations,the tight-binding method and the effective k⋅p model are usually employed to investigate electronic structures of condensed matters.The effective k⋅p model has a compact form with a clear physical picture,and first-principles calculations can give more accurate results.Nowadays,it has been widely recognized to combine the k⋅p model and first-principles calculations to explore topological materials.However,the traditional method to derive the k⋅p Hamiltonian is complicated and time-consuming by hand.We independently developed a programmable algorithm to construct effective k⋅p Hamiltonians for condensed matters.Symmetries and orbitals are used as the input information to produce the one-/two-/three-dimensional k⋅p Hamiltonian in our method,and the open-source code can be directly downloaded online.At last,we also demonstrated the application to MnBi_(2)Te_(4)-family magnetic topological materials.展开更多
基金Supported by the Fundamental Research Funds for the Central Universities(Grant No.020414380185)the Natural Science Foundation of Jiangsu Province(Grant No.BK20200007)+1 种基金the National Natural Science Foundation of China(Grant Nos.12074181 and 11834006)the Fok Ying-Tong Education Foundation of China(Grant No.161006).
文摘In the band theory,first-principles calculations,the tight-binding method and the effective k⋅p model are usually employed to investigate electronic structures of condensed matters.The effective k⋅p model has a compact form with a clear physical picture,and first-principles calculations can give more accurate results.Nowadays,it has been widely recognized to combine the k⋅p model and first-principles calculations to explore topological materials.However,the traditional method to derive the k⋅p Hamiltonian is complicated and time-consuming by hand.We independently developed a programmable algorithm to construct effective k⋅p Hamiltonians for condensed matters.Symmetries and orbitals are used as the input information to produce the one-/two-/three-dimensional k⋅p Hamiltonian in our method,and the open-source code can be directly downloaded online.At last,we also demonstrated the application to MnBi_(2)Te_(4)-family magnetic topological materials.
