Structural Properties
Geometric and electronic structure of vanadium pentoxide: A density functional bulk and surface study
A. Chakrabarti, K. Hermann, R. Druzinic, M. Witko,* F. Wagner, and M. Petersen Theory Department, Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-1…
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Transition Metal Compounds
Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)
Abstract: To download the article click on the link below: http://s3.amazonaws.com/academia.edu.documents/43305082/Combined_Density_Funct…
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Wien2k Code
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
Abstract : Our calculations are based on the modeling technique and simulation ab-initio that appeals to the Density Functional Theory (DFT) …
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Non Bulk Structures
Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties
Abstract Most III–V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the …
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Non Bulk Structures
Strong polaronic effects on rutile TiO2 electronic band edges
Clas Perssona! Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-100 44 Stockholm, Swe…
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Transition Metal Compounds
Optical and structural characterization of nickel selenide nanoparticles synthesized by simple methods
Abstract: A series of nickel selenide (NiSe2, NiSe and Ni3Se4) nanoparticles have been synthesized by three different methods, i.e. the single-s…
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Transition Metal Compounds
Electric field gradient and magnetic hyperfine field in the bulk and surfaces of alpha-MnAs compound
Abstract: We use the highly accurate all-electron full potential (linearized) augmented plane-wave plus local orbital method in the framework of…
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Rare-earth Metals and Compounds
Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition
James M. Rondinelli,1 Nuala M. Caffrey,2 Stefano Sanvito,2 and Nicola A. Spaldin1, ∗ 1Materials Department, University of California, Santa Barbara…
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Transition Metal Compounds
MAGNETISM IN RARE-EARTH-TRANSITION METAL SYSTEMS. MAGNETIZATION REVERSAL AND ULTRA-HIGH SUSCEPTIBILITY IN SANDWICHED THIN FILMS BASED ON RARE-EARTH AND COBALT ALLOYS
L.T. BACZEWSKIa,, D. GIVORDb, J.M. ALAMEDAc, B. DIENYb , J.P. NOZIERESb, J.P. REBOUILLATb AND J.J. PREJEAN d Institute of Physics, Polish Academy o…
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Non Bulk Structures
Palladium: A localised paramagnetism
A. Hernando*,1,2, B. Sampedro1,2, M. A. GarcÃa1,2, P. MarÃn1,2, G. Rivero1,2, P. Crespo1,2 and J. M. González1,3 1 Instituto de Magnetismo Aplicad…
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Transition Metal Compounds
Structural and Magnetic Properties of Nickel Oxide Nanopowders
Introduction The bulk nickel oxide (NiO), due to its electronic structure and chemical bonding, is a Mott insulator and shows up an easy-…
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Non Bulk Structures
Nature of the Band Gap of In2O3 Revealed by First-Principles Calculations and X-Ray Spectroscopy
Aron Walsh, Juarez L. F. Da Silva, Su-Huai Wei, C. Körber, A. Klein, L. F. J. Piper, Alex DeMasi, Kevin E. Smith, G. Panaccione, P. Torelli, D. J. P…
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Transition Metal Compounds
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation
Anderson S. Chaves , a c MaurÃcio J. Piotrowski b and Juarez L. F. Da Silva * c a Gleb Wataghin Institute of Physics, University of Camp…
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Transition Metal Compounds
Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study
Abstract: Density functional theory calculations using the pseudopotential-plane-wave approach are employed to investigate the structural and ma…
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Transition Metal Compounds
From ferro- to antiferromagnetism via exchange-striction of MnAs/GaAs(001)
Abstract . – We investigated the stress evolution in single-crystal MnAs films on GaAs(001) upon applying high external magnetic fields in the …
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Non Bulk Structures
Connection between Slab and Cluster Models for Crystalline Surfaces
© R.A. Evarestov∗, Th. Bredow, K. Jug Universitat Hannover, ¨ 30167 Hannover, Germany ∗ St. Petersburg State University, 198904 Stary Peterhof, S…
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Non Bulk Structures
Efficient creation and convergence of surface slabs
Wenhao Sun , Gerbrand Ceder ⁎ Department of Materials Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA …
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Structural Stability
Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study
S. Javad Hashemifar,1,2 Peter Kratzer,2 and Matthias Scheffler3 1 Department of Physics and Nanotechnology and Advanced Materials Institute, Isfaha…
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Transition Metal Compounds
Investigation of the Iron−Sulfide Phase Transformation in Nanoscale
1st Pengpeng Bai 19.91 · Tsinghua University 2nd Shuqi Zheng 31.08 · Unknown 3rd Changfeng Chen 4th Hui Zhao …
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Transition Metal Compounds
Zinc-blende compounds of transition elements with N, P, As, Sb, S, Se, and Te as half-metallic systems
Iosif Galanakis and Phivos Mavropoulos Phys. Rev. B 67 , 104417 – Published 20 March 2003 ABSTRACT We report systematic first-principles…
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