Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Madhu Sarwan"'
Publikováno v:
Mathematics in Computational Science and Engineering. :181-197
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::229393a73824b351b20d61182bba3ef2
https://doi.org/10.1002/9781119777557.ch8
https://doi.org/10.1002/9781119777557.ch8
Publikováno v:
High Temperatures-High Pressures. 51:129-143
In the present paper the structural, electronic, elastic and thermophysical properties of HfN have been explored by density functional theory (DFT) within the generalized gradient approximation (GGA). The transition of HfN from zinc blende cubic stru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7b4b4ce069107c540ff0d5656314ba3
https://doi.org/10.32908/hthp.v51.1137
https://doi.org/10.32908/hthp.v51.1137
Publikováno v:
Journal of Superconductivity and Novel Magnetism. 33:1821-1829
The structural, elastic and electronic properties of XCoSb along with the impact of pressure on the structure of the compounds are discussed in this paper. Calculations have been carried out using the pseudopotential plane wave method within generali
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e60e291158cfc40b94b6dac59338b05
https://doi.org/10.1007/s10948-020-05421-5
https://doi.org/10.1007/s10948-020-05421-5
Publikováno v:
Journal of Molecular Modeling. 27
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::703011ec8e77b88dbf27ad2a8729e54e
https://doi.org/10.1007/s00894-020-04664-2
https://doi.org/10.1007/s00894-020-04664-2
Publikováno v:
NATIONAL CONFERENCE ON PHYSICS AND CHEMISTRY OF MATERIALS: NCPCM2020.
A combined high pressure and high temperature investigation of RhN have been explored by density functional theory (DFT) within the generalized gradient approximation (GGA). The structure of RhN was found stable in zinc blende cubic(B3) considering t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1568333fb2d0e0a4126a67ed0832c0de
https://doi.org/10.1063/5.0061027
https://doi.org/10.1063/5.0061027
Publikováno v:
Journal of Molecular Modeling. 27
The present work aims at the study of structural, elastic, electronic, and thermodynamic properties of transition metal nitrides: ReN and MoN in the zinc-blende (B3) phase. The plane wave pseudopotential and norm-conserving pseudopotential have been
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f820e7263e05fc627470d1de888c11b2
https://doi.org/10.1007/s00894-020-04615-x
https://doi.org/10.1007/s00894-020-04615-x
Publikováno v:
Physica B: Condensed Matter. 547:83-87
In the present paper, the electronic, structural and elastic properties of AuYPb have been explored utilizing density functional theory (DFT) within the generalized gradient approximation (GGA). The transition of AuYPb from face cantered cubic struct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dda7e0899cf9fd32144fd80148d91d2a
https://doi.org/10.1016/j.physb.2018.08.008
https://doi.org/10.1016/j.physb.2018.08.008
Autor:
Sadhna Singh, Madhu Sarwan
Publikováno v:
Chemical Physics Letters. 699:64-72
Present paper reports theoretical investigation of less explored nitrides of Iridium and Osmium using semi-empirical model with charge transfer effect (CTE). This work indicates the presence of structural phase transition in these nitrides from zinc-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e2d69c7dfeaa5c01f303903b7ec638f
https://doi.org/10.1016/j.cplett.2018.03.035
https://doi.org/10.1016/j.cplett.2018.03.035
Publikováno v:
DAE SOLID STATE PHYSICS SYMPOSIUM 2019.
We present result for the structural, electronic and mechanical properties of ErTl3 adopting the simple cubic AuCu3-type structure obtained using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2089e22ec93d3d6389fbe720ddabccfe
https://doi.org/10.1063/5.0016673
https://doi.org/10.1063/5.0016673
Publikováno v:
DAE SOLID STATE PHYSICS SYMPOSIUM 2019.
The structural, electronic and elastic properties of RbTaO3 compound have been investigated using density functional theory (DFT) with the help of full-potential linearzed augmented plane wave (FP-LAPW) method. The generalized gradient approximation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0dd79d305f6e1ffe7200aef285d0ac0d
https://doi.org/10.1063/5.0017058
https://doi.org/10.1063/5.0017058