Dasgupta. Third-generation tb-lmto. eprint arXiv:cond-mat/9804166, April 1998.O. K. Andersen, C. Arcangeli, R. W. Tank, T. Dasgupta, G. Krier, O. Jepsen, and I. Dasgupta, "Third-generation TB-LMTO," in Tight-Binding Approach to Computa- tional Materials Science (P. E. A. ...
The linear mun-tin orbital (LMTO) method has been described in numerous publications. For a description of the LMTO method in general see Ref. 1, the tight-binding (TB) version see Ref. 2, the down-folding technique Ref. 3, the tetrahedron method Ref. 4, accuracy using overlapping sph...
小弟最近在尝试编译安装TB-LMTO-ASA。在make all的时候却出现了问题。见如下makefile文件,makefile文件中要用到pgf77编译器或者xlf编译器,但是由于这两个编译器太老了,我的ubuntu无法找到安装包。电脑上只有ifort编译器(还是费了好大劲安上的),可是小弟是linux菜鸟,不会将下面的makefile文件修改成适合ifort编译器的...
网络紧密结合表示法 网络释义 1. 紧密结合表示法 ...luorite(反氟化钙型)结构的线性松饼锡轨道的紧密结合表示法(TB-LMTO)。 lw20.com|基于 1 个网页
LMTO) Hamiltonian (for a review of the TB-LMTO method and its applications to random surfaces and interfaces see a recent book, Ref. [14]). The basic approximation adopted here is the assumption on the local (site-diagonal, or wave-vector independent) selfenergy which is reasonably well jus...
TB-LMTO-ASAThe binary alloys formed from the elements of Fe and Pd like FePd and Fe3Pd, have the strange electronic and magnetic properties, generally used in shape memory alloys, Computational chips, Medical purposes as well as modern technological uses. We used TB-LMTO-ASA Approach for ...
Computation of electronic structure of clean and adatom-covered Ag (0 0 1) surfaces by means of TB-LMTO and recursion methodComputation of electronic structure of clean and adatom-covered Ag (0 0 1) surfaces by means of TB-LMTO and recursion methodTHEORY OF CUPRATESFRUSTRATED...
The electronic band structure of this new compound, computed with the aid of the TB-LMTO-ASA code, shows that Ba2ZnP2 is an intrinsic semiconductor ... SBS Balvanz - 《Acta Crystallographica》 被引量: 0发表: 2020年 Electronic structure and ground state properties of A4[Cu4O4] (A=Li, ...
'xsfconvert' is a modular code that allows to convert the output of different ab initio codes (VASP, TB-LMTO-ASA) into the xsf-format. This is the file format of the program 'XCrysDen', a powerful and easy to use visualization tool. This allows for an ea
{mathrm{Eu}}_{0.7}{mathrm{NbO}}_{3}$ have been investigated by photoemission and total-yield spectroscopy with synchrotron radiation, and in the case of ${mathrm{Eu}}_{2}{mathrm{Nb}}_{5}{mathrm{O}}_{9}$ by tight-binding linear muffin-tin orbital (LMTO) band-structure calculations....