Zobrazeno 1 - 10
of 90
pro vyhledávání: '"J E Lowther"'
Publikováno v:
AIP Advances, Vol 1, Iss 3, Pp 032129-032129-12 (2011)
The formation of magnetic moment due to the dopants with p-orbital (d-orbital) is named d0 (d −) magnetism, where the ion without (with) partially filled d states is found to be responsible for the observed magnetic properties. To study the origin
Externí odkaz:
https://doaj.org/article/1da6689a84ce488587ffd8af02f069c9
Publikováno v:
Computational Materials Science. 69:299-303
Carbon nitride in the form of C 3 N 4 was speculated nearly 22 years ago. It has various structural forms ranging from layered graphitic to superhard structures. Using first principles calculations, we investigate the structural and elastic propertie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5a50695f036e820b91f4d37dfa952e4e
https://doi.org/10.1016/j.commatsci.2012.11.039
https://doi.org/10.1016/j.commatsci.2012.11.039
Autor:
Varun Vyas, Raghavan Kumar, M.C. Mishra, Vinit Sharma, J. E. Lowther, B. K. Sharma, Girish Sharma
Publikováno v:
Computational Materials Science. 61:150-157
We investigate the electronic structure and elastic properties of TiB 2 and ZrB 2 . The electronic properties are computed within the framework of density functional theory (DFT) based on linear combination of atomic orbitals (LCAO), full potential l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ed6232939bfda8d23d0fc54628c8f8a
https://doi.org/10.1016/j.commatsci.2012.03.055
https://doi.org/10.1016/j.commatsci.2012.03.055
Publikováno v:
physica status solidi (b). 249:1020-1026
The elastic constants and isotropic moduli of a recently synthesized orthorhombic ternary metal nitride are examined using first-principles calculations. Tantalum nitride has the largest moduli but other metals such as vanadium or niobium are shown t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::78869863b0b95842fc1395a1edbf8d7a
https://doi.org/10.1002/pssb.201147333
https://doi.org/10.1002/pssb.201147333
Autor:
J. E. Lowther
Publikováno v:
Computational Materials Science. 46:520-523
The carbon vacancy in diamond and many similar defects have strong electron correlation giving rise to molecular multiplet structures. Sophisticated electron–phonon interaction subsequently occurs at these defects giving rise to optical and other e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::598c8a7ca2cd9b4575ad5a6fa0416924
https://doi.org/10.1016/j.commatsci.2009.04.010
https://doi.org/10.1016/j.commatsci.2009.04.010
Autor:
Fiki Mmethi, J. E. Lowther
Publikováno v:
High Pressure Research. 29:212-218
Ab initio calculations are undertaken to compare properties of some phases of several metal oxides, namely titanium, tantalum, niobium and tungsten. The crystal structures considered follow that found in ZrO2, namely monoclinic, cubic, tetragonal and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c23b8a31e1daa713d1c4167aa7bed82
https://doi.org/10.1080/08957950902787201
https://doi.org/10.1080/08957950902787201
Publikováno v:
Advanced Materials. 18:2933-2948
Since the discovery of spinel nitrides in 1999, there has been a lot of effort in basic science to further develop advanced nitrides and electronic nitrides. The aim and scope of the research in this field is to synthesize novel nitrides for structur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c0fe1657c1c327b80f0789eab793375
https://doi.org/10.1002/adma.200501872
https://doi.org/10.1002/adma.200501872
Autor:
J. E. Lowther
Publikováno v:
High Pressure Research. 26:131-135
Molecular dynamics simulations have been used to model the behavior of a 4 nm size particle of anatase TiO2 when placed under pressure. The model suggests that disorder is initiated in a surface crust of the particles with some crystallinity being re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0a35adc02369ec5d4ca7b4cdee3e66c
https://doi.org/10.1080/08957950600764288
https://doi.org/10.1080/08957950600764288
Autor:
J. E. Lowther, Iakovos Sigalas
Publikováno v:
Diamond and Related Materials. 15:67-70
Substitutional defects C, Si, Al and Ti included in c-BN are examined using ab initio calculations employing various sizes of supercell to simulate the dependence of the electronic properties on defect concentration. We suggest some of these defects
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d86014a595d5ec41a9320c573c9f516a
https://doi.org/10.1016/j.diamond.2005.07.007
https://doi.org/10.1016/j.diamond.2005.07.007
Publikováno v:
physica status solidi (b). 242:1392-1398
Ab-initio electronic structure calculations using the local density (LDA) and generalized gradient approximations (GGA) are undertaken on Potassium Titanyl Phosphate (KTP) and isomorphic materials. The crystal structure is better predicted using one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1588a0a869724c857a2c2328e307f870
https://doi.org/10.1002/pssb.200440014
https://doi.org/10.1002/pssb.200440014