Analysis of separable potentials

Cited by (598)

Items 201–300 of 598

1. Unusual Ti adsorption on Si(001) and subsequent activation of Si ejection
   Bing Yu, Yoshiyuki Miyamoto, Osamu Sugino, Taisuke Sasaki, Takahisa Ohno · 1998 · Physical review. B, Condensed matter
2. Structural and electronic properties of metal-silicide/silicon interfaces: A first-principles study
   Byung Deok Yu, Yoshiyuki Miyamoto, Osamu Sugino, Akira Sakai, Taisuke Sasaki, Takahisa Ohno · 2001 · Journal of Vacuum Science & Technology B Microelectronics and Nanometer Structures Processing Measurement and Phenomena
3. Si diffusion in GaAs and Si-induced interdiffusion in GaAs/AlAs superlattices
   B. Chen, Q.-M. Zhang, J. Bernholc · 1994 · Physical review. B, Condensed matter
4. Structure of liquid GeSe: A first principle study
   F. H. M. van Roon, Carlo Massobrio, E. de Wolff, Simon W. de Leeuw · 2000 · The Journal of Chemical Physics
5. Monitoring the Applied Strain in Monolayer Gallium Selenide through Vibrational Spectroscopies: A First-Principles Investigation
   Raphael Longuinhos, Jenaina Ribeiro‐Soares · 2019 · Physical Review Applied
6. Underpotential versus overpotential deposition: a first-principles calculation
   Cristián Gabriel Sánchez, Ezequiel P. M. Leiva · 1998 · Journal of Electroanalytical Chemistry
7. III-V(110)/Sb(1 ML): structural and dynamical properties
   W. G. Schmidt, G. P. Srivastava · 1995 · Surface Science
8. First principles study of arsenic incorporation on a GaAs(001) surface during MBE growth
   Kenji Shiraishi, Tomonori Ito · 1996 · Surface Science
9. Many-body effects in the electronic spectra of cubic boron nitride
   Guido Satta, Giancarlo Cappellini, Valério Olevano, Lucia Reining · 2004 · Physical Review B
10. Structural and vibrational properties of carbon monoxide adlayers on the copper (001) surface
    Steven P. Lewis, Andrew M. Rappe · 1999 · The Journal of Chemical Physics
11. Ab initiocalculation of the structure of the random alloys SnxGe1−x
    Jianhua Shen, Jian Zi, Xide Xie, Ping Jiang · 1997 · Physical review. B, Condensed matter
12. Interaction of halogen atom with Ag(1 1 0): ab initio pseudopotential density functional study
    Yun Wang, Qiang Sun, Kangnian Fan, Jing‐Fa Deng · 2001 · Chemical Physics Letters
13. The equilibrium geometry and electronic structure of Bi nanolines on clean and hydrogenated Si(001) surfaces
    R. H. Miwa, Jennifer M. Macleod, Alastair B. McLean, G. P. Srivastava · 2005 · Nanotechnology
14. Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials
    Roi Baer, Daniel Neuhauser · 2000 · The Journal of Chemical Physics
15. Electronic and structural properties of the As vacancy on the (110) surface of GaAs
    Hanchul Kim, James R. Chelikowsky · 1998 · Surface Science
16. Electronic structure of silver halides
    Guilherme Nunes, Philip B. Allen, José Luı́s Martins · 1998 · Solid State Communications
17. Local structure of nitrogen-hydrogen complexes in dilute nitrides
    G. Ciatto, F. Boscherini, Aldo Amore Bonapasta, F. Filippone, A. Polimeni, M. Capizzi, Marina Berti, Gabriele Bisognin, D. De Salvador, Luca Floreano et al. · 2009 · Physical Review B
18. Electric field dependent structural and vibrational properties of the Si(100)-H(2×1) surface and its implications for STM induced hydrogen desorption
    Kurt Stokbro · 1999 · Surface Science
19. Thermodynamic properties and lattice dynamics of silver at high pressure: A first-principles study
    Jianjun Xie, S. P. Chen, Stefano de Gironcoli, Stefano Baroni A · 1999 · Philosophical Magazine B
20. Theoretical study of Si–Ge mixed dimers on Si(001) surfaces
    R. H. Miwa · 1998 · Surface Science
21. Optical anisotropy of the GaAs(001) surface
    Resul Eryiğit, Irving P. Herman · 1997 · Physical review. B, Condensed matter
22. Ab‐initio‐Thermochemie fester Stoffe
    Ralf Peter Stoffel, Claudia Wessel, Marck‐Willem Lumey, Richard Dronskowski · 2010 · Angewandte Chemie
23. Femtosecond laser processing of germanium: anab initiomolecular dynamics study
    Pengfei Ji, Yuwen Zhang · 2013 · Journal of Physics D Applied Physics
24. A Comparative Study of the p(2 × 2)-CO/M(111), M=Pt,Cu,Al Chemisorption Systems
    Wingfield V. Glassey, Roald Hoffmann · 2001 · The Journal of Physical Chemistry B
25. Atomic-scale model of c−Si/a -Si:H interfaces
    Massimo Tosolini, Luciano Colombo, Maria Peressi · 2004 · Physical Review B
26. Atomic geometry, electronic states and bonding at the GaP(11)-Sb(1 ML) interface
    G. P. Srivastava · 1993 · Journal of Physics Condensed Matter
27. Antimony-stabilized GaAs(001)(2×4) reconstructions
    W. G. Schmidt, F. Bechstedt · 1997 · Physical review. B, Condensed matter
28. Energetics and local vibrations of theDXcenter in GaAs
    Mineo Saito, Atsushi Oshiyama, Osamu Sugino · 1993 · Physical review. B, Condensed matter
29. P-P and As-As isovalent impurity pairs in GaN: Interaction of deep t2 levels
    T. Mattila, Alex Zunger · 1999 · Physical review. B, Condensed matter
30. An ab initio pseudopotential calculation of ground-state and excited-state properties of gallium nitride
    Stephen J. Jenkins, G. P. Srivastava, John C. Inkson · 1994 · Journal of Physics Condensed Matter
31. The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study
    Emiliano Poli, Joshua David Elliott, Sergey K. Chulkov, Matthew B. Watkins, Gilberto Teobaldi · 2019 · Frontiers in Chemistry
32. Unified theory of optical absorption and luminescence including both direct and phonon-assisted processes
    Sabyasachi Tiwari, Emmanouil Kioupakis, J. Menéndez, Feliciano Giustino · 2024 · Physical review. B./Physical review. B
33. Knots in a graphene nanoribbon
    Ricardo Kagimura, Mário S. C. Mazzoni, Hélio Chacham · 2012 · Physical Review B
34. Nonparametric Local Pseudopotentials with Machine Learning: A Tin Pseudopotential Built Using Gaussian Process Regression
    Johann Lüder, Sergei Manzhos · 2020 · The Journal of Physical Chemistry A
35. Electronic, optical, vibrational and thermodynamic properties of phaBN structure: A first principles study
    J.M. Pontes, Nilton Ferreira Frazão, David L. Azevedo, Jonas R. F. Lima · 2020 · Computational Materials Science
36. Raman evidence of a new high-pressure phase in calcium hydride
    Bing Li, Yinwei Li, K. F. Yang, Qiliang Cui, Yanming Ma, Guangtian Zou · 2007 · Journal of Physics Condensed Matter
37. Vibrational and thermal properties of ScN and YN: quasi-harmonic approximation calculations and anharmonic effects
    Salma Tahri, Abdallah Qteish, Iyad I. Al-Qasir, Noureddine Meskini · 2011 · Journal of Physics Condensed Matter
38. Systematic theoretical investigations of adsorption behavior on the GaAs(0 0 1)-c(4 × 4) surfaces
    Tomonori Ito, Kazumi Tsutsumida, Kohji Nakamura, Yoshihiro Kangawa, Kenji Shiraishi, Akihito Taguchi, Hiroyuki Kageshima · 2004 · Applied Surface Science
39. Floating bonds and gap states in a-Si and a-Si:H from first principles calculations
    Marco Fornari, Maria Peressi, Stefano de Gironcoli, A. Baldereschi · 1999 · Europhysics Letters (EPL)
40. Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes
    Emiliano Poli, Joshua David Elliott, Nicholas D. M. Hine, Arash A. Mostofi, Gilberto Teobaldi · 2015 · Materials Research Innovations
41. Introduction
    Michael Patrick Allen, Dominic J. Tildesley · 2017 · Oxford University Press eBooks
42. Orthogonal polynomial projectors for the projector augmented wave method of electronic structure calculations
    Natalie A. W. Holzwarth, G. Eric Matthews, Alan R. Tackett, R. B. Dunning · 1998 · Physical review. B, Condensed matter
43. Microscopic theory of diffusion on the Ga sublattice of GaAs: Vacancy-assisted diffusion of Si and Ga
    J. Dąbrowski, John E. Northrup · 1994 · Physical review. B, Condensed matter
44. Ab Initio Computer Simulations on Microclusters: Structures and Electronic Properties
    Vijay Kumar, Keivan Esfarjani, Yoshiyuki Kawazoe · 2002 · Springer series in cluster physics
45. Theoretical investigation of Na adsorption on the Al(111) surface
    J. C. Boettger, Uwe Birkenheuer, Sven Krüger, Notker Rösch, Samuel B. Trickey · 1995 · Physical review. B, Condensed matter
46. Site-Selective Adsorption of C Atoms on Al(111) Surfaces
    Jürgen Furthmüller, Georg Kresse, J. Häfner, R. Stumpf, Matthias Scheffler · 1995 · Physical Review Letters
47. Atomic geometry and electronic structure of a monolayer of Sb on (110) GaAs and InP
    G. P. Srivastava · 1993 · Physical review. B, Condensed matter
48. Comparison of the electronic structures of four crystalline phases of FePO4
    Ping Ying Tang, Natalie A. W. Holzwarth, Yaojun A. Du · 2007 · Physical Review B
49. Band structure calculations on the layered compounds FeGa 2 S 4 and NiGa 2 S 4
    Konstantin Z. Rushchanskii, Hartmut Haeuseler, Artem Bercha · 2002 · Journal of Physics and Chemistry of Solids
50. Ab initio vibrational and dielectric properties of the chalcopyrite CuInSe2
    Cihan Parlak, Resul Eryiğit · 2002 · Physical review. B, Condensed matter
51. Ab initiopseudopotential calculations for aluminum-rich cobalt compounds
    Serdar Öğüt, Karin M. Rabe · 1994 · Physical review. B, Condensed matter
52. Stable adsorption sites and potential-energy surface of a Ga adatom on a GaAs(111)A surface
    Akihito Taguchi, Kenji Shiraishi, Tomonori Ito · 1999 · Physical review. B, Condensed matter
53. The electronic origin of contrast reversal in bias-dependent STM images of nanolines
    Jennifer M. Macleod, R. H. Miwa, G. P. Srivastava, Alastair B. McLean · 2004 · Surface Science
54. Supercell calculations on the substitutional and vacancy-interstitial pair geometries of chalcogen defects in Si
    Jürgen Furthmüller, M. Fähnle · 1992 · Physical review. B, Condensed matter
55. Self-organized Bi lines on the Si(001) surface: A theoretical study
    R. H. Miwa, G. P. Srivastava · 2002 · Physical review. B, Condensed matter
56. AsGa - XI complexes as models for theEL2 center in GaAs
    Q.-M. Zhang, J. Bernholc · 1993 · Physical review. B, Condensed matter
57. First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation
    Pengfei Ji, Yuwen Zhang · 2013 · International Journal of Heat and Mass Transfer
58. Segregation effects at vacancies in Al x Ga 1 − x N and Si x Ge 1 − x alloys
    Piotr Bogusławski, J. Bernholc · 1999 · Physical review. B, Condensed matter
59. Mixed ultrasoft/norm-conserved pseudopotential scheme
    Kurt Stokbro · 1996 · Physical review. B, Condensed matter
60. Mixed (NH4)2Mn0.47Cu0.53(SO4)2(H2O)6 Tutton salt: A novel optical material for solar-blind technology
    João G. de Oliveira Neto, Jacivan Viana Marques, J.G. da Silva Filho, Eduardo Antonelli, Alejandro Pedro Ayala, Adenilson Oliveira dos Santos, Rossano Lang · 2024 · Optical Materials
61. Raman Spectra of Bulk and Few-Layer GeSe From First-Principles Calculations
    Yi‐Feng Zhao, Zhao Guan, Ni Zhong, Fangyu Yue, Ping‐Hua Xiang, Chun‐Gang Duan · 2021 · Frontiers in Materials
62. First-principles calculations on vibrational and dielectric properties of chalcopyrite CuGaS2
    Mustafa Akdoğan, Resul Eryiğit · 2002 · Journal of Physics Condensed Matter
63. Concentration fluctuations on intermediate range distances in liquid GeSe2: the critical role of ionicity
    Carlo Massobrio, Alfredo Pasquarello, Roberto Car · 2000 · Computational Materials Science
64. Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface
    Qiang Sun, Yun Wang, Kangnian Fan, Jing‐Fa Deng · 2000 · Surface Science
65. The geometry of Bi nanolines on Si(001)
    R. H. Miwa, Jennifer M. Macleod, G. P. Srivastava, Alastair B. McLean · 2004 · Applied Surface Science
66. Hydrostatic strain enhancement in laterally confined SiGe nanostripes
    Giovanni Maria Vanacore, Marc Chaigneau, Nicholas T. Barrett, Monica Bollani, Francesca Boioli, Marco Salvalaglio, Francesco Montalenti, Nicola Manini, Lucia Caramella, P. Biagioni et al. · 2013 · Physical Review B
67. Theoretical investigation of phase transition on GaAs(001)-c(4×4) surface
    Hirotoshi Ishizaki, Toru Akiyama, Kohji Nakamura, Kenji Shiraishi, Akihito Taguchi, Tomonori Ito · 2005 · Applied Surface Science
68. Ab-initio calculations of CdS, CdSe and CdTe surfaces
    Dirk Vogel, Peter Krüger, Johannes Pollmann · 1998 · Surface Science
69. Vacancy-induced 2 × 2 reconstruction of the Si-terminated 3C SiC(111) surface: ab initio calculations of the atomic and electronic structure
    Bernd Wenzien, Peter Käckell, F. Bechstedt · 1995 · Surface Science
70. Energetics and bias-dependent scanning tunneling microscopy images of Si ad-dimers on Ge(001)
    S. V. Khare, Rahul Kulkarni, D. Stroud, John W. Wilkins · 1999 · Physical review. B, Condensed matter
71. B2 O3 crystals investigated by plane-wave pseudopotential calculations using the generalized-gradient approximation
    U. Engberg · 1997 · Physical review. B, Condensed matter
72. Native Defects in Wurtzite GaN And AlN
    Piotr Bogusławski, E. L. Briggs, T. A. White, M. G. Wensell, J. Bernholc · 1994 · MRS Proceedings
73. Mechanisms of self-diffusion on flat and stepped Al surfaces
    Roland Stumpf, Matthias Scheffler · 1994 · Surface Science
74. Ultra strong polymer fibers: Ab initio calculations on polyethylene
    J.C.L. Hageman, R. A. de Groot, Robert Johan Meier · 1998 · Computational Materials Science
75. Structure, electronic properties, and formation mechanisms of hydrogen-nitrogen complexes in GaPyN1−y alloys
    Aldo Amore Bonapasta, F. Filippone, Paolo Giannozzi · 2004 · Physical Review B
76. Amphoteric charge states and diffusion barriers of hydrogen in GaAs
    C. Wang, Q.-M. Zhang · 1999 · Physical review. B, Condensed matter
77. Passivation of InP(001) by sulfur
    Ana Carolina Carvalho Ferraz, G. P. Srivastava · 1999 · Applied Surface Science
78. Ab initiomolecular-dynamics simulation of liquid GaxAs1−x alloys
    Rahul Kulkarni, D. Stroud · 2000 · Physical review. B, Condensed matter
79. An ab initio-based approach to phase diagram calculations for GaAs(001) surfaces
    Tomonori Ito, Hirotoshi Ishizaki, Toru Akiyama, Kohji Nakamura, Kenji Shiraishi, Akihito Taguchi · 2005 · e-Journal of Surface Science and Nanotechnology
80. Chapter 1 Density-Functional Theory of sp-Bonded Defects in III/V Semiconductors
    Udo Scherz, Matthias Scheffler · 1993 · Semiconductors and semimetals
81. 3d core-level shifts at
    W. G. Schmidt, Peter Käckell, F. Bechstedt · 1996 · Surface Science
82. Fundamental properties and phase stability of B1 and B2 phases of MgO over a wide range of pressures and temperatures: A first-principles study
    Hazem Abu‐Farsakh, Iyad I. Al-Qasir, Abdallah Qteish · 2018 · Computational Materials Science
83. Theoretical Investigation of the Adsorption Behavior of Si Adatoms on GaAs(001)-(2×4) Surfaces
    Kenji Shiraishi, Tomonori Ito · 1998 · Japanese Journal of Applied Physics
84. Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation
    B. K. Panda, W. LiMing, S. Fung, Christopher D. Beling · 1997 · Physical review. B, Condensed matter
85. Ab initio study of the self-organised Bi-lines on the Si() surface
    R. H. Miwa, T. M. Schmidt, G.P. Srivastava · 2002 · Surface Science
86. Impact of Zr substitution on the electronic structure of ferroelectric hafnia
    Jinhai Huang, Ge‐Qi Mao, Kan‐Hao Xue, Shengxin Yang, Fan Ye, Huajun Sun, Xiangshui Miao · 2023 · Journal of Applied Physics
87. Range-separated hybrid functional pseudopotentials
    Yang Yang, Georgia Prokopiou, Tian Qiu, Aaron M. Schankler, Andrew M. Rappe, Leeor Kronik, Robert A. DiStasio · 2023 · Physical review. B./Physical review. B
88. Favorable formation of the C49-TiSi2 phase on Si(001) determined by first-principles calculations
    Bing Yu, Yoshiyuki Miyamoto, Osamu Sugino, Taisuke Sasaki, Takahisa Ohno · 1998 · Applied Physics Letters
89. Microscopic investigation of the surface phase transition on GaAs(001) surfaces
    Kenji Shiraishi, Tomonori Ito, Yasuo Y. Suzuki, Hiroyuki Kageshima, Kiyoshi Kanisawa, Hiroshi Yamaguchi · 1999 · Surface Science
90. Electron-positron momentum density distribution in diamond
    R.W.N. Nilen, S. H. Connell, W. G. Schmidt, David Thomas Britton, Wynand S. Verwoerd, J.P.F. Sellschop, S. Shrivastava · 1997 · Applied Surface Science
91. Role of defects in the electronic properties of amorphous/crystalline Si interface
    Maria Peressi, Luciano Colombo, Stefano de Gironcoli · 2001 · Physical review. B, Condensed matter
92. As on InP(110) studied within density-functional theory
    Ulrike Großner, W. G. Schmidt, F. Bechstedt · 1997 · Physical review. B, Condensed matter
93. Ab initiomolecular-dynamics simulation of liquid Ga-Ge alloys
    Rahul Kulkarni, D. Stroud · 1998 · Physical review. B, Condensed matter
94. Atomic geometry and electronic structure of
    Ana Carolina Carvalho Ferraz, G. P. Srivastava · 1997 · Surface Science
95. Ab initio molecular dynamics study of InP(110)-Sb(1ML)
    G.P. Srivastava · 1994 · Surface Science
96. Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo
    Christian Tantardini, Miroslav Iliaš, Matteo Giantomassi, Alexander G. Kvashnin, V. Pershina, Xavier Gonze · 2023 · Computer Physics Communications
97. Density functional theory: foundations
    Richard M. Martin · 2004 · Cambridge University Press eBooks
98. Ab initiostudy of the ferroelectric transition in cubic Pb3GeTe4
    Eric Cockayne, Karin M. Rabe · 1997 · Physical review. B, Condensed matter
99. Electronic Structure of ABC-stacked Multilayer Graphene and Trigonal Warping:A First Principles Calculation
    Celal Yelgel · 2016 · Journal of Physics Conference Series
100. Density-Functional Theory of Surface Diffusion and Epitaxial Growth of Metals
     Christian Rätsch, Paolo Ruggerone, Matthias Scheffler · 1997 · NATO ASI series. Series B : Physics