Journal•ISSN: 0044-2968
Zeitschrift Fur Kristallographie
De Gruyter
About: Zeitschrift Fur Kristallographie is an academic journal. The journal publishes majorly in the area(s): Crystal structure & X-ray crystallography. It has an ISSN identifier of 0044-2968. Over the lifetime, 8714 publications have been published receiving 126016 citations.
Topics: Crystal structure, X-ray crystallography, Crystal, Single crystal, Monoclinic crystal system
Papers published on a yearly basis
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TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.
Abstract: CASTEP Computer program / Density functional theory / Pseudopotentials / ab initio study / Plane-wave method / Computational crystallography Abstract. The CASTEP code for first principles electro- nic structure calculations will be described. A brief, non- technical overview will be given and some of the features and capabilities highlighted. Some features which are un- ique to CASTEP will be described and near-future devel- opment plans outlined.
9,884 citations
TL;DR: JANA2006 as discussed by the authors is a widely used program for structure determination of standard, modulated and magnetic samples based on X-ray or neutron single crystal/ powder diffraction or on electron diffraction.
Abstract: Abstract JANA2006 is a freely available program for structure determination of standard, modulated and magnetic samples based on X-ray or neutron single crystal/ powder diffraction or on electron diffraction. The system has been developed for 30 years from specialized tool for refinement of modulated structures to a universal program covering standard as well as advanced crystallography. The aim of this article is to describe the basic features of JANA2006 and explain its scope and philosophy. It will also serve as a basis for future publications detailing tools and methods of JANA.
3,545 citations
TL;DR: In der krystallographischen Literatur der letzten Zeit erscheinen mehr und mehr Arbeiten, welche dem gegenseitigen Verhältnisse des Krystalles and des Mediums, in welchem er sich bildet, gewidmet sind.
Abstract: In der krystallographischen Literatur der letzten Zeit erscheinen mehr und mehr Arbeiten, welche dem gegenseitigen Verhältnisse des Krystalles und des Mediums, in welchem er sich bildet, gewidmet sind. Besonders erfolgreich sind in dieser Hinsicht die Arbeiten von B e c k e gewesen. Seine Abhandlung über die Aetzflguren und die Auflösung des Fluorits veranlasste mich, die vorliegende Untersuchung zu beginnen. Das Verhältniss des Krystalles zu seiner Mutterlauge ist dreierlei Art. Der Krystall kann in ihr wachsen oder sich auflösen oder unverändert bleiben, je nach dem Grade der Sättigung der Lösung. Die Fähigkeit des Wachsens unterscheidet wesentlich die Krystalle von den amorphen Körpern. Dabei versteht man unter dem Wachsthume eine solche Vergrösserung des Volums, welche weder von einer Veränderung
1,803 citations
1,584 citations
TL;DR: The ABINIT software package allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties.
Abstract: A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.
1,021 citations