Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Altynbek Murat"'
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-6 (2017)
Abstract Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor)
Externí odkaz:
https://doaj.org/article/36743e54fcf6465eb4f88f3675ae2066
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 32(35)
Using density functional theory, we investigate the adsorption behavior of CO, NH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::7c1db55492e9069e308b833a7ba77347
https://pubmed.ncbi.nlm.nih.gov/32541103
https://pubmed.ncbi.nlm.nih.gov/32541103
Autor:
Chieh-Szu Huang, Altynbek Murat, Vasudeo Pandurang Babar, Enrique Montes, Udo Schwingenschlögl
Publikováno v:
The Journal of Physical Chemistry C. 122:14665-14670
Two-dimensional materials can be utilized to detect gas molecules in low concentration due to their high surface-to-volume ratios. In this respect, we investigate in the present work recently fabricated borophene, two-dimensional B, which has buckled
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::816727c2ee6600b7a7386bf9e3c84cef
https://doi.org/10.1021/acs.jpcc.8b03811
https://doi.org/10.1021/acs.jpcc.8b03811
Publikováno v:
Journal of Alloys and Compounds. 855:157395
Using the a generalized gradient approximation + Hubbard U (GGA + U) method in the framework of the density functional theory (DFT), we probe the insights into the electron localization and oxygen vacancy (VO) clustering in rutile TiO2-x. First, we e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::008711983c35eae6c5c15a0feb6e9864
https://doi.org/10.1016/j.jallcom.2020.157395
https://doi.org/10.1016/j.jallcom.2020.157395
Publikováno v:
Journal of Physics: Condensed Matter. 32:355602
Using density functional theory, we investigate the adsorption behavior of CO, NH3, and NO molecules on monolayer Si2BN. The energetically favorable structural configurations along with their adsorption energies, charge transfers, and electronic prop
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::573ab83d74e2e8ed08ec41458703f8cf
https://doi.org/10.1088/1361-648x/ab8d72
https://doi.org/10.1088/1361-648x/ab8d72
Publikováno v:
Physical Review Materials. 2
We employ first-principles density functional theory to investigate the electronic and structural properties of grain boundaries (GBs) in InAs. In particular, we study the energetics and passivation mechanisms of representative low-$\mathrm{\ensurema
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::16d319d9600fd7166ba7021e75b4eb95
https://doi.org/10.1103/physrevmaterials.2.123604
https://doi.org/10.1103/physrevmaterials.2.123604
Publikováno v:
The Journal of Physical Chemistry C. 119:9568-9573
We employ ab initio self-interaction corrected density functional theory combined with the nonequilibrium Green’s function method to study the electronic and quantum transport properties of carbon nanotubes (CNTs) functionalized with AuCl4 molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18d697cb047431aec9eee9fcb56ec353
https://doi.org/10.1021/acs.jpcc.5b00022
https://doi.org/10.1021/acs.jpcc.5b00022
Publikováno v:
Scientific Reports, Vol 7, Iss 1, Pp 1-6 (2017)
Scientific Reports
Scientific Reports
Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48f6906c5aed89e3c09a8258513c9a4c
https://doi.org/10.1038/s41598-017-07733-4
https://doi.org/10.1038/s41598-017-07733-4
Publikováno v:
The Journal of Physical Chemistry C. 118:3319-3323
The microscopic origin of the p-type character of AuCl3 functionalized carbon nanotubes (CNTs) is investigated using first-principles self-interaction corrected density functional theory (DFT). Recent DFT calculations suggest that the p-type characte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::180a75568137a6d83f4d1be4a3ab3d13
https://doi.org/10.1021/jp4100153
https://doi.org/10.1021/jp4100153
Autor:
Altynbek Murat, Julia E. Medvedeva
Publikováno v:
MRS Proceedings. 1633:37-42
The formation of native point defects in layered multicomponent InAMO4 oxides with A3+=Al or Ga, and M2+=Ca, Mg, or Zn, is investigated using first-principles density functional calculations. We calculated the formation energy of acceptor (cation vac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e756cbbcbdf653bd6f731a5d95c508e
https://doi.org/10.1557/opl.2014.144
https://doi.org/10.1557/opl.2014.144