We present a general method for constructing maximally localized Wannier functions. It consists of three steps： （i） picking a localized trial wave function, （ii） performing a full band projection, and （iii） ort...We present a general method for constructing maximally localized Wannier functions. It consists of three steps： （i） picking a localized trial wave function, （ii） performing a full band projection, and （iii） orthonormalizing with the LSwdin method. Our method is capable of producing maximally localized Wannier functions without further minimization, and it can be applied straightforwardly to random potentials without using supercells. The effectiveness of our method is demonstrated for both simple bands and composite bands.展开更多
I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functionai theory （...I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functionai theory （DFT）. The DFT eigenvectors are then transformed into a set of maximaily localized Wannier functions （MLWFs） [N. Maxzari and D. Vanderbilt, Phys. Rev. B 56 （1997） 12847]. The MLWFs are used as a minimai basis set to obtain the Hamitonian matrices of the scattering region and the adjacent leads, which are needed for transport calculation using the nonequilibrium Green＇s function formalism. The coupling of the scattering region to the semi-infinite leads is described by the self-energies of the leads. Using the nonequilibrium Green＇s function method, one calculates self-consistently the charge distribution of the system under bias and evaluates the transmission and current through the system. To solve the Poisson equation within the scheme of MLWFs I introduce a computationally efficient method. The method is applied to a molecular hydrogen contact in two transition metal monatomic wires （Cu and Pt）. It is found that for Pt the I-V characteristics is approximately linear dependence, however, for Cu the I-V characteristics manifests a linear dependence at low bias voltages and exhibits apparent nonlinearity at higher bias voltages. I have also calculated the transmission in the zero bias voltage limit for a single CO molecule adsorbed on Cu and Pt monatomic wires. While a chemical scissor effect occurs for the Cu monatomic wire with an adsorbed CO molecule, it is absent for the Pt monatomie wire due to the contribution of d-orbitals at the Fermi energy,展开更多
The nonlinear Wannier functions in square Kronig-Penney potential are investigated with the help of a set of exact nonlinear Bloch solutions. The nonlinear interaction makes the Wannier functions fall off as non-expon...The nonlinear Wannier functions in square Kronig-Penney potential are investigated with the help of a set of exact nonlinear Bloch solutions. The nonlinear interaction makes the Wannier functions fall off as non-exponential law with distance and enhances the tunneling coupling between the neighbor sites.展开更多
基金Acknowledgements We thank Ji Feng and Xianqing Lin for helpful discussion. This work was supported by the National Basic Research Program of China （Grants No. 2013CB921903 and No. 2012CB921300） and the National Natural Science Foundation of China （Grants Nos. 11274024, 11334001, and 11429402）.
文摘We present a general method for constructing maximally localized Wannier functions. It consists of three steps： （i） picking a localized trial wave function, （ii） performing a full band projection, and （iii） orthonormalizing with the LSwdin method. Our method is capable of producing maximally localized Wannier functions without further minimization, and it can be applied straightforwardly to random potentials without using supercells. The effectiveness of our method is demonstrated for both simple bands and composite bands.
基金Support from Ningbo Science Foundation under Grant No.2010A610179also from the Start-Up Fund and K.C.Wong Magna Fund in Ningbo University
文摘I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functionai theory （DFT）. The DFT eigenvectors are then transformed into a set of maximaily localized Wannier functions （MLWFs） [N. Maxzari and D. Vanderbilt, Phys. Rev. B 56 （1997） 12847]. The MLWFs are used as a minimai basis set to obtain the Hamitonian matrices of the scattering region and the adjacent leads, which are needed for transport calculation using the nonequilibrium Green＇s function formalism. The coupling of the scattering region to the semi-infinite leads is described by the self-energies of the leads. Using the nonequilibrium Green＇s function method, one calculates self-consistently the charge distribution of the system under bias and evaluates the transmission and current through the system. To solve the Poisson equation within the scheme of MLWFs I introduce a computationally efficient method. The method is applied to a molecular hydrogen contact in two transition metal monatomic wires （Cu and Pt）. It is found that for Pt the I-V characteristics is approximately linear dependence, however, for Cu the I-V characteristics manifests a linear dependence at low bias voltages and exhibits apparent nonlinearity at higher bias voltages. I have also calculated the transmission in the zero bias voltage limit for a single CO molecule adsorbed on Cu and Pt monatomic wires. While a chemical scissor effect occurs for the Cu monatomic wire with an adsorbed CO molecule, it is absent for the Pt monatomie wire due to the contribution of d-orbitals at the Fermi energy,
基金Project supported by the National Natural Science Foundation of China (Grant No 10674087)973 Program (Grant Nos 2006CB921603 and 2008CB317103)+2 种基金the Natural Science Foundation of Shanxi Province of China (Grant No 200611004)NCET(NCET-06-0259)IMR SYNL-T.S. Kê Research Fellowship
文摘The nonlinear Wannier functions in square Kronig-Penney potential are investigated with the help of a set of exact nonlinear Bloch solutions. The nonlinear interaction makes the Wannier functions fall off as non-exponential law with distance and enhances the tunneling coupling between the neighbor sites.
