Zobrazeno 1 - 10
of 945
pro vyhledávání: '"K.L. Yao"'
Publikováno v:
SSRN Electronic Journal.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11643ebcdfaf41162cbf4229f0aca425
https://doi.org/10.2139/ssrn.4095097
https://doi.org/10.2139/ssrn.4095097
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures. 138:115067
Based on vanadium-doped zigzag phosphorene nanoribbon (ZPNRs), we investigate the electronic structures and spin-dependent transport properties by the first-principles calculations in combination with the nonequilibrium Green's function approach. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f97cd192fbd2f3253d903a05e761ffb3
https://doi.org/10.1016/j.physe.2021.115067
https://doi.org/10.1016/j.physe.2021.115067
Publikováno v:
Molecular Physics. 118
Using an ab initio method based on non-equilibrium Green’s functions (NEGF) combined with density functional theory (DFT), a calculation of the transport properties of a single molecular junction b...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09350508eb160fc9aca18146e4743aef
https://doi.org/10.1080/00268976.2020.1728408
https://doi.org/10.1080/00268976.2020.1728408
Publikováno v:
Journal of Alloys and Compounds. 764:505-511
We have studied the thermoelectric properties of TcX2(X = S, Se, Te) by combined first-principles density functional theory with Boltzmann transport approach. The results show that TcS2 and TcSe2 have high Seebeck coefficients within a reasonable dop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::21f837312ad9f31720acade06fefc22a
https://doi.org/10.1016/j.jallcom.2018.06.119
https://doi.org/10.1016/j.jallcom.2018.06.119
Publikováno v:
Journal of Physics and Chemistry of Solids. 119:238-241
Tour wires are considered as potential block materials for molecular electronics in the future. This work provides a first-principles study of the transport properties of three Tour wires sandwiched between two Al leads by pyridine “alligator clip
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::55bdd3e71f1ba96d7c42d3e533ce0e02
https://doi.org/10.1016/j.jpcs.2018.04.005
https://doi.org/10.1016/j.jpcs.2018.04.005
Publikováno v:
Physica B: Condensed Matter. 539:61-65
Motivated by the growth of MnAs/GaAs thin films in many experimental researches, we investigate the electronic and magnetic properties of bulk, (001) surfaces and (001) interfaces for zinc blende MnAs by means of first-principle calculations. It is c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::409a0ce2594ffdffec381f7edec0b200
https://doi.org/10.1016/j.physb.2018.04.006
https://doi.org/10.1016/j.physb.2018.04.006
Publikováno v:
Physics Letters A. 414:127633
Recently, planar neutral π-radicals were synthesized based on the insertion of tricoordinate B atoms in the triphenylmethyl framework (Kushida et al. (2017) [24] ). This radical shows well balanced ambipolar carrier transport characteristics and has
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c62eab8e5adb0815cfaea5e1c4339c1a
https://doi.org/10.1016/j.physleta.2021.127633
https://doi.org/10.1016/j.physleta.2021.127633
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures. 94:92-95
Based on non-equilibrium Green's function and density functional theory, a first-principles study of the spin-polarized transport properties and magnetism of 1,3-dimethylpropynylidene molecule sandwiched in two Ag electrodes is performed. Strong spin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fda566329ce3fb6a6b3296f3b85acdc5
https://doi.org/10.1016/j.physe.2017.07.019
https://doi.org/10.1016/j.physe.2017.07.019
Publikováno v:
Journal of Magnetism and Magnetic Materials. 438:95-99
To investigate the electronic and magnetic properties of Co2MnGe thin film, we simulate four (1 1 1) surfaces of Co2MnGe and its eight (1 1 1) interfaces with GaAs by means of the first principles calculations. According to the calculated density of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9bb57a858a3376ab77fec4c8023d6ef8
https://doi.org/10.1016/j.jmmm.2017.04.067
https://doi.org/10.1016/j.jmmm.2017.04.067
Autor:
Jing Zhang, K.L. Yao
Publikováno v:
Computational Materials Science. 133:93-98
Using a first-principles approach based on non-equilibrium Green’s functions combing density functional theory, the transport properties of “radical-σ-radical” molecule sandwiched between two gold leads are investigated. The strong negative di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::853d92fc43931f4936b7e3588ec5f72c
https://doi.org/10.1016/j.commatsci.2017.03.009
https://doi.org/10.1016/j.commatsci.2017.03.009