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Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate

Journal of physics. Condensed matter, 2011-04, Vol.23 (15), p.155902-12

2011

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Segregation of alloying elements to intrinsic and extrinsic stacking faults in γ′-Ni3Al via first principles calculations

Scripta materialia, 2015-06, Vol.102, p.87-90

2015

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First-principles density functional study of polarization–strain coupling in bismuth titanate

Journal of physics. Condensed matter, 2010-09, Vol.22 (38), p.385902-385902

2010

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Point defect formation in M2AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize

Scientific reports, 2017-08, Vol.7 (1), p.1-8, Article 9667

2017

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First principles study of the adhesion asymmetry of a metal/oxide interface

Journal of materials science, 2008-06, Vol.43 (11), p.3960-3968

2008

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First principles calculations of oxygen vacancy formation in barium-strontium-cobalt-ferrite

RSC advances, 2013-01, Vol.3 (30), p.12267-12274

2013

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First principles study of ZnO adsorption on stressed metal surfaces

Surface science, 2011-02, Vol.605 (3), p.450-455

2011

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Atomic structure and electronic properties of the GaN/ZnO (0001) interface

Journal of materials science, 2005-06, Vol.40 (12), p.3051-3057

2005

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Density functional calculations of the properties of silicon-substituted hydroxyapatite

Journal of materials science. Materials in medicine, 2007-05, Vol.18 (5), p.829-837

2007

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First principles study of three-component SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices

Journal of materials science, 2008-06, Vol.43 (11), p.3750-3760

2008

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A molecular dynamics study of grain boundary free energies, migration mechanisms and mobilities in a bcc Fe–20Cr alloy

Acta materialia, 2012-02, Vol.60 (3), p.1116-1128

2012

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A computational study of twist boundary structures in strontium titanate

Journal of physics. Condensed matter, 2002-12, Vol.14 (49), p.13635-13641

2002

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First-principles calculations of an oxygen deficient Σ = 3(111)[10] grain boundary in strontium titanate

Journal of physics. Condensed matter, 2002-07, Vol.14 (25), p.6455-6467

2002

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Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO

Thin solid films, 2014-03, Vol.555, p.117-121

2014

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Ab initio and classical simulations of defects in SrTiO3

Computational materials science, 2001-11, Vol.22 (1-2), p.81-86

2001

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Ab initio study of the oxygen vacancy in SrTiO3

Modelling and simulation in materials science and engineering, 2001-09, Vol.9, p.415

2001

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Electronic properties of a grain boundary in Sb-doped ZnO

Journal of physics. Condensed matter, 2001-11, Vol.13 (44), p.9937-9943

2001

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Experimental and modelling techniques for assessing the adhesion of very thin coatings on glass

Journal of physics. D, Applied physics, 2009-11, Vol.42 (21), p.214003-214003 (11)

2009

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Classical simulations of the properties of group-III nitrides

Journal of physics. Condensed matter, 1999-06, Vol.11 (22), p.L235-L239

1999

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On the stability of Met-Car analogue clusters in the solid state

Journal of physics. Condensed matter, 2003-07, Vol.15 (25), p.4341-4348, Article 4341

2003

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First principles calculations of niobium substitution in strontium titanate

Journal of physics. Condensed matter, 2002-02, Vol.14 (6), p.L149-L156

2002

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A first principles investigation of stacking fault energies and bonding in wurtzite materials

Journal of physics. Condensed matter, 1999-07, Vol.11 (26), p.5057-5063

1999

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Computational study of the effect of Al and In on the formation energies and acceptor levels of Mg and C dopants in GaN

Journal of physics. Condensed matter, 2001-10, Vol.13 (40), p.8875-8880

2001

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Formation energies of metal impurities in GaN

Computational materials science, 2001-11, Vol.22 (1), p.73-77

2001

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Charge accumulation and barrier formation at grain boundaries in ZnO decorated with bismuth

Journal of physics. Condensed matter, 2002-12, Vol.14 (48), p.12717-12724

2002

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Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate

Segregation of alloying elements to intrinsic and extrinsic stacking faults in γ′-Ni3Al via first principles calculations

First-principles density functional study of polarization–strain coupling in bismuth titanate

Point defect formation in M2AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize

First principles study of the adhesion asymmetry of a metal/oxide interface

First principles calculations of oxygen vacancy formation in barium-strontium-cobalt-ferrite

First principles study of ZnO adsorption on stressed metal surfaces

Atomic structure and electronic properties of the GaN/ZnO (0001) interface

Density functional calculations of the properties of silicon-substituted hydroxyapatite

First principles study of three-component SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices

A molecular dynamics study of grain boundary free energies, migration mechanisms and mobilities in a bcc Fe–20Cr alloy

A computational study of twist boundary structures in strontium titanate

First-principles calculations of an oxygen deficient Σ = 3(111)[10] grain boundary in strontium titanate

Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO

Ab initio and classical simulations of defects in SrTiO3

Ab initio study of the oxygen vacancy in SrTiO3

Electronic properties of a grain boundary in Sb-doped ZnO

Experimental and modelling techniques for assessing the adhesion of very thin coatings on glass

Classical simulations of the properties of group-III nitrides

On the stability of Met-Car analogue clusters in the solid state

First principles calculations of niobium substitution in strontium titanate

A first principles investigation of stacking fault energies and bonding in wurtzite materials

Computational study of the effect of Al and In on the formation energies and acceptor levels of Mg and C dopants in GaN

Formation energies of metal impurities in GaN

Charge accumulation and barrier formation at grain boundaries in ZnO decorated with bismuth

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