Effects of cationdstates on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652

Projector augmented-wave method

Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732

From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638

Self-Consistent Equations Including Exchange and Correlation Effects

Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135

Inhomogeneous Electron Gas

Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541

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

Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887

Band theory and Mott insulators: Hubbard U instead of Stoner I

Anisimov, V. I., Zaanen, J., & Andersen, O. K. (1991) · Physical Review B · doi:10.1103/physrevb.44.943 · Cited by 7,505

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

Liechtenstein, A. I., Anisimov, V. I., & Zaanen, J. (1995) · Physical Review B · doi:10.1103/physrevb.52.r5467 · Cited by 4,803

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method

Anisimov, V. I., Aryasetiawan, F., & Lichtenstein, A. I. (1997) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/9/4/002 · Cited by 4,141

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

Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412

First-principles computation of material properties: the ABINIT software project

Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., et al. (2002) · Computational Materials Science · doi:10.1016/s0927-0256(02)00325-7 · Cited by 3,114

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

Perdew, J. P., Parr, R. G., Levy, M., & Balduz, J. L. (1982) · Physical Review Letters · doi:10.1103/physrevlett.49.1691 · Cited by 3,019

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

Perdew, J. P., & Levy, M. (1983) · Physical Review Letters · doi:10.1103/physrevlett.51.1884 · Cited by 2,566

Density-functional theory and NiO photoemission spectra

Anisimov, V. I., Solovyev, I. V., Korotin, M. A., Czyżyk, M. T., & Sawatzky, G. A. (1993) · Physical Review B · doi:10.1103/physrevb.48.16929 · Cited by 2,279

Density-Functional Theory of the Energy Gap

Sham, L. J., & Schlüter, M. (1983) · Physical Review Letters · doi:10.1103/physrevlett.51.1888 · Cited by 1,936

Ab initio calculation of phonon dispersions in semiconductors

Giannozzi, P., de Gironcoli, S., Pavone, P., & Baroni, S. (1991) · Physical Review B · doi:10.1103/physrevb.43.7231 · Cited by 1,914

Mg x Zn 1−x O as a II–VI widegap semiconductor alloy

Ohtomo, A., Kawasaki, M., Koida, T., Masubuchi, K., Koinuma, H., Sakurai, Y., Yoshida, Y., Yasuda, T., & Segawa, Y. (1998) · Applied Physics Letters · doi:10.1063/1.121384 · Cited by 1,508

Unusual properties of the fundamental band gap of InN

Wu, J., Walukiewicz, W., Yu, K. M., Ager, J. W., Haller, E. E., Lu, H., Schaff, W. J., Saito, Y., & Nanishi, Y. (2002) · Applied Physics Letters · doi:10.1063/1.1482786 · Cited by 1,472

Electronic density functional theory : recent progress and new directions

Dobson, J. F., Vignale, G., Das, M., & Directions, N. (1998) · Plenum Press eBooks · Cited by 1,335

Quantum Dielectric Theory of Electronegativity in Covalent Systems. I. Electronic Dielectric Constant

Vechten, J. A. V. (1969) · Physical Review · doi:10.1103/physrev.182.891 · Cited by 1,190

First-principles prediction of redox potentials in transition-metal compounds withLDA+U

Zhou, F., Cococcioni, M., Marianetti, C. A., Morgan, D., & Ceder, G. (2004) · Physical Review B · doi:10.1103/physrevb.70.235121 · Cited by 1,085

First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm

Gonze, X. (1997) · Physical Review B · doi:10.1103/physrevb.55.10337 · Cited by 1,058

Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation

Stampfl, C., & Van de Walle, C. G. (1999) · Physical Review B · doi:10.1103/physrevb.59.5521 · Cited by 723

Theoretical study of band offsets at semiconductor interfaces

Van de Walle, C. G., & Martin, R. M. (1987) · Physical Review B · doi:10.1103/physrevb.35.8154 · Cited by 704

Crystal structure refinement of AlN and GaN

Schulz, H., & Thiemann, K. H. (1977) · Solid State Communications · doi:10.1016/0038-1098(77)90959-0 · Cited by 693

Role of metal d states in II-VI semiconductors

Wei, S.-H., & Zunger, A. (1988) · Physical Review B · doi:10.1103/physrevb.37.8958 · Cited by 627

Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO

Bengone, O., Alouani, M., Blöchl, P., & Hugel, J. (2000) · Physical Review B · doi:10.1103/physrevb.62.16392 · Cited by 573

Band gaps, crystal-field splitting, spin-orbit coupling, and exciton binding energies in ZnO under hydrostatic pressure

Mang, A., Reimann, K., & Rübenacke, S. (1995) · Solid State Communications · doi:10.1016/0038-1098(95)00054-2 · Cited by 551

Linear optical response in silicon and germanium including self-energy effects

Levine, Z. H., & Allan, D. C. (1989) · Physical Review Letters · doi:10.1103/physrevlett.63.1719 · Cited by 394

Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors

Rinke, P., Qteish, A., Neugebauer, J., Freysoldt, C., & Scheffler, M. (2005) · New Journal of Physics · doi:10.1088/1367-2630/7/1/126 · Cited by 300

First-principles calculation of the electronic structure of the wurtzite semiconductors ZnO and ZnS

Schröer, P., Krüger, P., & Pollmann, J. (1993) · Physical Review B · doi:10.1103/physrevb.47.6971 · Cited by 291

Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field

Gonze, X., Ghosez, P., & Godby, R. W. (1995) · Physical Review Letters · doi:10.1103/physrevlett.74.4035 · Cited by 290

Charge order in magnetite. An LDA+ U study

Madsen, G. K. H., & Novák, P. (2005) · Europhysics Letters (EPL) · doi:10.1209/epl/i2004-10416-x · Cited by 260

‘‘Absolute’’ deformation potentials: Formulation and ab initio calculations for semiconductors

Van de Walle, C. G., & Martin, R. M. (1989) · Physical Review Letters · doi:10.1103/physrevlett.62.2028 · Cited by 207

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257

Mechanical properties of hybrid inorganic–organic framework materials: establishing fundamental structure–property relationships

Tan, J. C., & Cheetham, A. K. (2011) · Chemical Society Reviews · doi:10.1039/c0cs00163e · Cited by 762

Computationally predicted energies and properties of defects in GaN

Lyons, J. L., & Van de Walle, C. G. (2017) · npj Computational Materials · doi:10.1038/s41524-017-0014-2 · Cited by 312