Dimer reconstruction and electronic surface states on clean and hydrogenated diamond (100) surfaces

Special points for Brillouin-zone integrations

1976 • 61,084 citations

Ab initiomolecular dynamics for liquid metals

1993 • 38,758 citations

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

1990 • 21,557 citations

Self-interaction correction to density-functional approximations for many-electron systems

1981 • 19,782 citations

Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

1994 • 19,605 citations

Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

1992 • 9,074 citations

Ab initiomolecular dynamics for open-shell transition metals

1993 • 7,120 citations

High-precision sampling for Brillouin-zone integration in metals

1989 • 6,850 citations

Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films

1990 • 3,942 citations

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements

1994 • 3,639 citations

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies

1986 • 3,612 citations

Pseudopotentials that work: From H to Pu

1982 • 3,300 citations

Thermal Properties of the Inhomogeneous Electron Gas

1965 • 2,599 citations

A class of methods for solving nonlinear simultaneous equations

1965 • 2,498 citations

Optimized pseudopotentials

1990 • 2,278 citations

Special Points in the Brillouin Zone

1973 • 1,968 citations

Optimized and transferable nonlocal separableab initiopseudopotentials

1993 • 1,080 citations

Solution of Schrödinger’s equation for large systems

1989 • 1,045 citations

Quantum photoyield of diamond(111)—A stable negative-affinity emitter

1979 • 1,042 citations

The diamond surface: atomic and electronic structure

1986 • 634 citations

Negative-electron-affinity effects on the diamond (100) surface

1994 • 397 citations

Self-consistent calculations of the energy bands and bonding properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml…

1990 • 393 citations

Ab initiocalculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials

1994 • 390 citations

Intrinsic edge absorption in diamond

1964 • 342 citations

Texture formation in polycrystalline diamond films

1990 • 331 citations

Dimer Reconstruction of Diamond, Si, and Ge (001) Surfaces

1995 • 308 citations

Structure of Si(100)H: Dependence on the H chemical potential

1991 • 299 citations

Hydrogen chemisorption and the structure of the diamond C(100)-(2 × 1) surface

1990 • 289 citations

The diamond surface

1977 • 278 citations

Role of bond-strain in the chemistry of hydrogen on the Si(100) surface

1992 • 257 citations

Self-consistent study of the electronic and structural properties of the clean Si(001)(2 × 1) surface

1992 • 249 citations

Surfaces of silicon

1987 • 237 citations

Ab initiocalculations of Si, As, S, Se, and Cl adsorption on Si(001) surfaces

1993 • 188 citations

Electronic structure of Si(100)c(4×2) calculated within theGWapproximation

1993 • 181 citations

Structural, electronic, and vibrational properties of Si(111)-2×1 fromab initiomolecular dynamics

1990 • 170 citations

Ab initiomolecular dynamics on the Ge(100) surface

1987 • 155 citations

Mechanism of diamond growth by chemical vapor deposition on diamond (100), (111), and (110) surfaces: Carbon-13 studies

1991 • 142 citations

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

1991 • 140 citations

Optimized structures and electronic properties of alkali-metal (Na, K) -adsorbed Si(001) surfaces

1992 • 132 citations

Ab initiomolecular-dynamics techniques extended to large-length-scale systems

1992 • 131 citations

Ab initiostudy of diamond C(100) surfaces

1993 • 124 citations

Stability, reconstruction, and electronic properties of diamond (100) and (111) surfaces

1993 • 123 citations

Surface states on reconstructed diamond (111)

1981 • 122 citations

Structural and electronic properties of rhodium surfaces: an ab initio approach

1996 • 120 citations

Reconstruction of the diamond (111) surface

1992 • 115 citations

Optimized norm-conserving pseudopotentials

1992 • 107 citations

Tight-binding study of hydrogen on the C(111), C(100), and C(110) diamond surfaces

1994 • 105 citations

Schottky barrier height and negative electron affinity of titanium on (111) diamond

1992 • 103 citations

The ab initio calculation of defect energetics in aluminium

1991 • 100 citations

Photoemission and photon-stimulated ion desorption studies of diamond(111): Hydrogen

1982 • 100 citations

Adsorption of H, CH3, CH2 and C2H2 on 2 × 1 restructured diamond (100)

1991 • 92 citations

Total energy minimization for surfaces of covalent semiconductors C, Si, Ge, and α-Sn

1988 • 70 citations

Structural and Electronic Properties of Clean and Hydrogenated Diamond (100) Surfaces

1994 • 62 citations

Theoretical studies of clean and hydrogenated diamond (100) by molecular mechanics

1992 • 62 citations

Reconstruction of (100) diamond surfaces using molecular dynamics with combined quantum and empirical forces

1994 • 60 citations

Geometrical and electronic structure of the reconstructed diamond (100) surface

1994 • 59 citations

Pairing of hydrogen atoms on the Si(100)-(2×1) surface: The role of interactions among dimers

1994 • 50 citations

Ab initiostudies of H chemisorption on Si(100)

1992 • 49 citations

Photoelectron spectroscopy of clean and hydrogen-exposed diamond (111) surfaces

1994 • 45 citations

Hydrogen-induced dereconstruction of Si(111)2×1 from first-principles molecular dynamics

1992 • 43 citations

Ge(100) 2×1 andc(4×2) surface reconstructions studied byab initiototal-energy molecular-force calculations

1994 • 36 citations

Adsorption of hydrogen on the (001) surface of diamond

1993 • 33 citations

Photoelectron spectroscopy of the annealed and deuterium-exposed natural diamond (100) surface

1995 • 30 citations

Photoemission study of diamond (100) surface

1993 • 30 citations

Quasi-Particle Bands for C(111) 2 × 1 Surfaces–Support for the Dimerized π-Bonded Chain Model

1994 • 29 citations

Theoretical study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiH</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-defect stability and formation on the H-saturated Si(100)1×1 surface

1992 • 29 citations

High-temperature chemistry of CVD (chemical vapor deposition) diamond growth

1994 • 24 citations

Ab initiostudies of diamond(100) surface reconstruction

1994 • 24 citations

Structure and Dynamics of Diamond (100) Surfaces at High Hydrogen Coverage

1995 • 9 citations