Imperial College London

ProfessorArashMostofi

Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 8154a.mostofi Website

 
 
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Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

75 results found

Senn MS, Murray C, Luo X, Wang L, Huang F-T, Cheong S-W, Bombardi A, Ablitt C, Mostofi A, Bristowe Net al., 2016, Symmetry Switching of Negative Thermal Expansion by Chemical Control, Journal of the American Chemical Society, Vol: 138, Pages: 5479-5482, ISSN: 1520-5126

The layered perovskite Ca3-xSrxMn2O7 is shown to exhibit a switching from a material exhibiting uniaxial negative to positive thermal expansion as a function of x. The switching is shown to be related to two closely competing phases with different symmetries. The negative thermal expansion (NTE) effect is maximised when the solid solution is tuned closest to this region of phase space but is switched off suddenly on passing though the transition. Our results show for the first time that, by understanding the symmetry of the competing phases alone, one may achieve unprecedented chemical control of this unusual property.

Journal article

Poli E, Elliott JD, Ratcliff LE, Andrinopoulos L, Dziedzic J, Hine NDM, Mostofi AA, Skylaris C-K, Haynes PD, Teobaldi Get al., 2016, The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study, Journal of Physics-Condensed Matter, Vol: 28, ISSN: 1361-648X

We report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected DFT-functionals reveal that the NT wall-polarization can be increased by nearly a factor of four going from SW-AlSi-Me to DW-AlGe. Absolute vacuum alignment of the NT electronic bands and comparison with those of rutile and anatase TiO2 suggest that the NTs may exhibit marked propensity to both photo-reduction and hole-scavenging. Characterization of the NTs' band-separation and optical properties reveal the occurrence of (near-)UV inside–outside charge-transfer excitations, which may be effective for electron–hole separation and enhanced photocatalytic activity. Finally, the effects of the NTs' wall-polarization on the absolute alignment of electron and hole acceptor states of interacting water (H2O) molecules are quantified and discussed.

Journal article

Poli E, Elliott JD, Hine NDM, Mostofi AA, Teobaldi Get al., 2015, Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes, MATERIALS RESEARCH INNOVATIONS, Vol: 19, Pages: S272-S282, ISSN: 1432-8917

Journal article

Bell RA, Dubois SM-M, Payne MC, Mostofi AAet al., 2015, Electronic transport calculations in the ONETEP code: Implementation and applications, Computer Physics Communications, Vol: 193, Pages: 78-88, ISSN: 1879-2944

Journal article

Teobaldi G, O'Regan D, Hine N, Mostofi Aet al., 2015, Self-consistent projector constrained density functional theory in ONETEP, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Bell RA, Payne MC, Mostofi AA, 2014, Does water dope carbon nanotubes?, JOURNAL OF CHEMICAL PHYSICS, Vol: 141, ISSN: 0021-9606

Journal article

Broadbent RJ, Spencer JS, Mostofi AA, Sutton APet al., 2014, Accelerated simulations of aromatic polymers: application to polyether ether ketone (PEEK), MOLECULAR PHYSICS, Vol: 112, Pages: 2672-2680, ISSN: 0026-8976

Journal article

Teobaldi G, Morgan BJ, Regan DDO, Hine ND, Mostofi AAet al., 2014, Subspace-corrected functionals for linear-scaling density functional theory simulation of extended energy storage interfaces, 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Mostofi AA, Yates JR, Pizzi G, Lee Y-S, Souza I, Vanderbilt D, Marzari Net al., 2014, An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, COMPUTER PHYSICS COMMUNICATIONS, Vol: 185, Pages: 2309-2310, ISSN: 0010-4655

Journal article

Bell RA, Payne MC, Mostofi AA, 2014, Improving the conductance of carbon nanotube networks through resonant momentum exchange, PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121

Journal article

Corsetti F, Mostofi AA, 2014, Negative-U properties for substitutional Au in Si, EPL, Vol: 105, ISSN: 0295-5075

Journal article

Corsetti F, Mostofi AA, 2014, A first-principles study of As doping at a disordered Si-SiO2 interface, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 26, ISSN: 0953-8984

Journal article

Todorova N, Makarucha AJ, Hine NDM, Mostofi AA, Yarovsky Iet al., 2013, Dimensionality of Carbon Nanomaterials Determines the Binding and Dynamics of Amyloidogenic Peptides: Multiscale Theoretical Simulations, PLOS COMPUTATIONAL BIOLOGY, Vol: 9

Journal article

Marzari N, Mostofi AA, Yates JR, Souza I, Vanderbilt Det al., 2012, Maximally localized Wannier functions: Theory and applications, REVIEWS OF MODERN PHYSICS, Vol: 84, ISSN: 0034-6861

Journal article

O'Regan DD, Payne MC, Mostofi AA, 2012, Generalized Wannier functions: A comparison of molecular electric dipole polarizabilities, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121

Journal article

O'Regan DD, Hine NDM, Payne MC, Mostofi AAet al., 2012, Linear-scaling DFT+U with full local orbital optimization, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121

Journal article

Broadbent RJ, Spencer JS, Livingston AG, Mostofi AA, Sutton APet al., 2012, A multi-scale model for polymer membranes, EUROMEMBRANE CONFERENCE 2012, Vol: 44, Pages: 489-490, ISSN: 1877-7058

Journal article

Andrinopoulos L, Hine NDM, Mostofi AA, 2011, Calculating dispersion interactions using maximally localized Wannier functions, JOURNAL OF CHEMICAL PHYSICS, Vol: 135, ISSN: 0021-9606

Journal article

Shelley M, Poilvert N, Mostofi AA, Marzari Net al., 2011, Automated quantum conductance calculations using maximally-localised Wannier functions, COMPUTER PHYSICS COMMUNICATIONS, Vol: 182, Pages: 2174-2183, ISSN: 0010-4655

Journal article

Dziedzic J, Helal HH, Skylaris C-K, Mostofi AA, Payne MCet al., 2011, Minimal parameter implicit solvent model for ab initio electronic-structure calculations, EPL, Vol: 95, ISSN: 0295-5075

Journal article

Corsetti F, Mostofi AA, 2011, System-size convergence of point defect properties: The case of the silicon vacancy, PHYSICAL REVIEW B, Vol: 84, ISSN: 1098-0121

Journal article

O'Regan DD, Payne MC, Mostofi AA, 2011, Subspace representations in ab initio methods for strongly correlated systems, PHYSICAL REVIEW B, Vol: 83, ISSN: 2469-9950

Journal article

Shelley M, Mostofi AA, 2011, Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures, EPL, Vol: 94, ISSN: 0295-5075

Journal article

Hine NDM, Robinson M, Haynes PD, Skylaris C-K, Payne MC, Mostofi AAet al., 2011, Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals, PHYSICAL REVIEW B, Vol: 83, ISSN: 1098-0121

Journal article

Dziedzic J, Helal HH, Mostofi AA, Skylaris C-K, Payne Met al., 2011, Minimal parameter implicit solvent model for DFT calculations, 241st National Meeting and Exposition of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Skylaris C-K, Haynes PD, Mostofi AA, Hine NDM, Payne MCet al., 2011, Linear-scaling density functional theory with the ONETEP program, 241st National Meeting and Exposition of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Hine NDM, Haynes PD, Mostofi AA, Payne MCet al., 2010, Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra, JOURNAL OF CHEMICAL PHYSICS, Vol: 133, ISSN: 0021-9606

Journal article

O'Regan DD, Hine NDM, Payne MC, Mostofi AAet al., 2010, Projector self-consistent DFT plus U using nonorthogonal generalized Wannier functions, PHYSICAL REVIEW B, Vol: 82, ISSN: 1098-0121

Journal article

Thonhauser T, Ceresoli D, Mostofi AA, Marzari N, Resta R, Vanderbilt Det al., 2009, A converse approach to the calculation of NMR shielding tensors, JOURNAL OF CHEMICAL PHYSICS, Vol: 131, ISSN: 0021-9606

Journal article

Hine NDM, Haynes PD, Mostofi AA, Skylaris C-K, Payne MCet al., 2009, Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP, COMPUTER PHYSICS COMMUNICATIONS, Vol: 180, Pages: 1041-1053, ISSN: 0010-4655

Journal article

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