Theoretical Study of Semiconductor Interfaces

MRS Proceedings ◽

10.1557/proc-63-21 ◽

1985 ◽

Vol 63 ◽

Cited By ~ 3

Author(s):

Chris G. Van De Walle ◽

Richard M. Martin

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Reasonable Agreement ◽

Theoretical Study ◽

Spin Orbit ◽

Semiconductor Interfaces ◽

Self Consistent ◽

Experimental Values ◽

Lattice Matched

ABSTRACTWe perform self-consistent density functional calculations on semiconductor heterojunctions, using ab initio nonlocal pseudopotentials, and derive valence band discontinuities for many different lattice matched interfaces. Spin-orbit effects are included a posteriori. A comparison is made with previous calculations, which used empirical pseudopotentials, and with other heterojunction theories. We find reasonable agreement with reported experimental values, and derive some important conclusions about the nature of the lineups.

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THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963360800368x ◽

2008 ◽

Vol 07 (02) ◽

pp. 277-286 ◽

Cited By ~ 2

Author(s):

ABEDIEN ZABARDASTI ◽

SAEID AMANI ◽

MARYAM SALEHNASSAJ ◽

ALI H. KIANFARD

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Cluster Size ◽

Density Functional ◽

Theoretical Study ◽

Cooperative Effect ◽

Stabilization Energy ◽

Topological Parameters ◽

Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

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Theoretical Study of the Adsorption of 2-Propanol onto Silica Surfaces on the Basis of Ab Initio and Density Functional Calculations

Adsorption Science & Technology ◽

10.1260/026361709789868884 ◽

2009 ◽

Vol 27 (3) ◽

pp. 215-253 ◽

Cited By ~ 1

Author(s):

Mariam R. Abdallah ◽

Muhammad A. Hasan ◽

Mohamed I. Zaki

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Theoretical Study ◽

Silica Surfaces

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Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin–orbit effects

The Journal of Chemical Physics ◽

10.1063/1.1650309 ◽

2004 ◽

Vol 120 (13) ◽

pp. 5875-5881 ◽

Cited By ~ 54

Author(s):

Juan E. Peralta ◽

Gustavo E. Scuseria

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Spin Orbit ◽

Two Component ◽

Self Consistent

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THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF WATER AND ISOFULMINIC ACID

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633609004745 ◽

2009 ◽

Vol 08 (03) ◽

pp. 333-345 ◽

Cited By ~ 1

Author(s):

ABEDIEN ZABARDASTI ◽

ALI KAKANEJADIFARD ◽

MARYAM SALEHNASSAJ

Keyword(s):

Molecular Structure ◽

Hydrogen Bond ◽

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Theoretical Study ◽

Cooperative Effect ◽

Topological Parameters ◽

Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of isofulminic acid with 1–4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) is increased with increasing size of studied clusters. Red shifts of H – O stretching frequency for complexes involving HONC as H -donor are predicted. Atom in molecules is used to analyse CE on topological parameters. Effect of molecular structure on hydrogen bond (HB) formation could be deduced from comparison of HONC – H 2 O and HCNO – H 2 O clusters, former system have more stable HB clusters.

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Ab Initio Density Functional Calculations of Deuterium Kinetic Isotope Effects for Decomposition of Dimethylnitramine

The Journal of Physical Chemistry A ◽

10.1021/jp962326t ◽

1997 ◽

Vol 101 (7) ◽

pp. 1370-1373 ◽

Cited By ~ 11

Author(s):

Nathan J. Harris ◽

Koop Lammertsma

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

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The conversion of 3- and 4-hydroxybenzonitriles (m- and p-cyanophenols) into oxyanions, followed by IR spectra, ab initio and density functional calculations

Journal of Molecular Structure ◽

10.1016/j.molstruc.2003.12.022 ◽

2004 ◽

Vol 692 (1-3) ◽

pp. 23-35 ◽

Cited By ~ 12

Author(s):

Miglena K. Georgieva ◽

Polina N. Angelova ◽

Ivan G. Binev

Keyword(s):

Ir Spectra ◽

Ab Initio ◽

Density Functional Calculations ◽

Density Functional

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Relativistic scalar and spin–orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO)8(μ-BiPh)2] and [Re2(CO)8(μ-BiPh2)2] clusters

Polyhedron ◽

10.1016/j.poly.2010.12.022 ◽

2011 ◽

Vol 30 (5) ◽

pp. 846-850 ◽

Cited By ~ 8

Author(s):

Eduardo Schott ◽

Ximena Zárate ◽

Ramiro Arratia-Pérez

Keyword(s):

Electronic Structure ◽

Density Functional Calculations ◽

Density Functional ◽

Spin Orbit

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Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2008.11.077 ◽

2009 ◽

Vol 468 (4-6) ◽

pp. 162-165 ◽

Cited By ~ 20

Author(s):

H.J. Gotsis ◽

I. Rivalta ◽

E. Sicilia ◽

N. Russo

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Surface Alloys

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A Theoretical Study on the Pressure Dependence of the Band Gap in ${\rm A^{I}B^{III}C^{VI}_2}$ Compounds

International Journal of Modern Physics B ◽

10.1142/s0217979297001027 ◽

1997 ◽

Vol 11 (16) ◽

pp. 1959-1967 ◽

Cited By ~ 1

Author(s):

R. Asokamani ◽

R. Mercy Amirthakumari ◽

G. Pari

Keyword(s):

Theoretical Study ◽

Energy Gap ◽

Ambient Pressure ◽

Chalcopyrite Structure ◽

Deformation Potential ◽

Equilibrium Lattice Constant ◽

Self Consistent ◽

Direct Energy ◽

Experimental Values ◽

Direct Energy Gap

The self-consistent scalar relativistic band structure for AgGaX 2 (X = S, Se, Te) performed in chalcopyrite structure using the TBLMTO method at various pressures are reported here. Empty spheres were introduced in the calculations as the chalcopyrite structure is loosely packed. From the total energy calculations, the equilibrium lattice constant and the bulk modulus at zero pressure were calculated and these values agree well with the reported experimental values. All these compounds are found to have direct energy gap at ambient pressure with the gap widening with increased pressures which are in agreement with the experimental results. The deformation potential, dE g /dP for the compounds are also reported here. The metallisation volumes are calculated and the possibility of observing superconductivity in these compounds is discussed.

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