Top Page > Browsing

negf Date: 2017/05/01 04:39 Name: Asad Dear all I am new to openmx and i want to know that if it is necessary to include some repetition of electrode in C0 like ATK(Atomistix ToolKit) in Electric transport calculations. thanks

Page: [1]

Re: negf ( No.1 ) Date: 2017/05/04 04:55 Name: Raj Hi I have the same question. thanks Re: negf ( No.2 ) Date: 2017/05/06 01:27 Name: Artem Pulkin You do include leads' replicas via LeftLeadAtoms and RightLeadAtoms sections, both should resemble your leads. Otherwise you are free to choose any geometry in Atoms.SpeciesAndCoordinates. Re: negf ( No.3 ) Date: 2017/05/06 14:22 Name: Asad Dear sir Is it necessary to include replica of lead in LeftLeadAtoms or RightLeadAtoms? if so , how many replicas ? thanks Re: negf ( No.4 ) Date: 2017/05/07 15:49 Name: lzotti It probably depends on your system. See Phys. Rev. B 95, 125438 (2017) Re: negf ( No.5 ) Date: 2017/05/09 03:05 Name: Artem Pulkin "Is it necessary to include replica of lead in LeftLeadAtoms or RightLeadAtoms? if so , how many replicas ? thanks" No. (This depends on what you mean by a "lead") Re: negf ( No.6 ) Date: 2017/06/08 23:21 Name: Reza Dear Artem Pulkin and lzotti Is it possible for you to explain its dependency? Can you give me some references? thanks for your help

Page: [1]