Full-potential, linearized augmented plane wave programs for crystalline systems

Keywords

Plane wave, Eigenvalues and eigenvectors, Physics, Valence (chemistry), Scalar (mathematics)

References

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• Accelerating the convergence of self-consistent linearized augmented-plane-wave calculations.David J. Singh, Henry Krakauer, C. S. Wang — 1986
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• Total-energy all-electron density functional method for bulk solids and surfacesM. Weinert, E. Wimmer, A. J. Freeman — 1982
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• Full-Potential Linearized Augmented Planewave MethodStefan Bl, Gustav Bihlmayer — 2006
• Effect of structural modification on the quantum-size effect in II-VI semiconducting nanocrystals.Raúl Martín Rello — 2009
• High-pressure synthesis and superconductivity of a new binary barium germanide BaGe3.Victoria Lambropoulos — 2011
• Bulk and surface sp half-metallic ferromagnetism in alkali metal pnictides with rocksalt structure: a first-principles calculationJiménez Velázquez — 2009
• Density functional theory in materials scienceYasuhiro Kuramashi, Hudson Murrell, Aya Mizuta — 2013
• Incisive probing of intermolecular interactions in molecular crystals: core level spectroscopy combined with density functional theory.Antonio Iglesias — 2014
• High-efficient thermoelectric materials: The case of orthorhombic IV-VI compoundsRakhmat Bowo Suharto — 2015
• Detailed theoretical study of ELNES spectra of AlN using Wien2k and Telnes programsDavid Holec — 2007
• Hyperfine Fields and Local Structure at 4d and 5sp Impurities in bcc IronStefaan Cottenier, H. Haas — 2001
• Ab initio study of electronic structure and magnetic properties of MFe3N (M = Ru and Os)Kamel Hocine, M. Rabah, D. Rached — 2012
• Theoretical Interpretation of XAFS and XANES in Pt ClustersA. L. Ankudinov, J. J. Rehr, John J. Low — 2002
• Optical Properties of Semiconducting Ruthenium SilicideL. Ivanenko, В. Л. Шапошников, В. Е. Борисенко — 2001
• Failure of the Quasiparticle Picture of X-ray Absorption?J. J. Rehr — 2003
• Half-metallic ferromagnetism in Be1−xVxTe alloys: an Ab-initio studyMohammed El Amine Monir, R. Khenata, G. Murtaza — 2015
• Structural, mechanical, electronic and magnetic properties of a new series of quaternary Heusler alloys CoFeMnZ (Z=Si, As, Sb): A first-principle studyM.H. Elahmar, H. Rached, D. Rached — 2015
• Low Thermal Gradient Czochralski growth of large CdWO 4 crystals and electronic properties of (010) cleaved surfaceVictor V. Atuchin∥⊥, E.N. Galashov, O.Yu. Khyzhun — 2016
• First-Principles Energy Band Calculation for ZnSb2O6 with Trirutile-Type Structure (Proceedings of The 5Th East Asian Conference on Chemical Sensors: The 33RD Chemical Sensor Symposium)M. Nonaka, Takumi Tanizaki, Satoshi Matsushima — 2001
• Fe-V-B 3 元系状態図の熱力学的解析Masayuki Tojo, Hiroshi Ohtani, Mitsuhiro Hasebe — 2009
• Seebeck Coefficient Calculated by Kubo-Greenwood Formula on the Basis of Density Functional Theory(Condensed matter: electronic structure and electrical, magnetic, and optical properties)Masahiro Oshita, Satoshi Yotsuhashi, Hideaki Adachi — 2009
• Coupling of Hubbard fermions with phonons in La2 CuO4: A combined study using density-functional theory and the generalized tight-binding methodE. I. Shneyder, Jürgen Spitaler, E. E. Kokorina — 2015

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