Results 21 to 30 of about 622,533 (280)

Extraordinary anisotropic thermal expansion in photosalient crystals

IUCrJ, 2020
Although a plethora of metal complexes have been characterized, those having multifunctional properties are very rare. This article reports three isotypical complexes, namely [Cu(benzoate)L2], where L = 4-styrylpyridine (4spy) (1), 2′-fluoro-4 ...
Khushboo Yadava, Gianpiero Gallo, Sebastian Bette, Caroline Evania Mulijanto, Durga Prasad Karothu, In-Hyeok Park, Raghavender Medishetty, Panče Naumov, Robert E. Dinnebier, Jagadese J. Vittal   +9 more
doaj   +1 more source

Symmetry of antiferroelectric crystals crystallized in polar point groups

IUCrJ, 2022
Symmetry is an essential concept in physics, chemistry and materials science. Comprehensive, authoritative and accessible symmetry theory can provide a strong impetus for the development of related materials science.
Pai Shan, Xifa Long
doaj   +1 more source

A simple model for vacancy order and disorder in defective half-Heusler systems

IUCrJ, 2020
Defective half-Heusler systems X1−xYZ with large amounts of intrinsic vacancies, such as Nb1−xCoSb, Ti1−xNiSb and V1−xCoSb, are a group of promising thermoelectric materials.
Nikolaj Roth, Tiejun Zhu, Bo B. Iversen
doaj   +1 more source

First principle study of electronic, magnetic and thermoelectric properties of Co2YPb (Y = Tc, Ti, Zr and Hf) full Heusler: Application to embedded automotive systems

Condensed Matter Physics
In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co2YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT).
N. Saidi, A. Abbad, W. Benstaali, K. Bahnes   +3 more
doaj   +1 more source

Electronic properties of molecular solids: the peculiar case of solid Picene [PDF]

, 2010
Recently, a new organic superconductor, K-intercalated Picene with high transition temperatures $T_c$ (up to 18\,K) has been discovered. We have investigated the electronic properties of the undoped relative, solid picene, using a combination of ...
Angel Rubio, Benjamin Mahns, Bernd Büchner, Fink J, Forro L, Friedrich Roth, Giannozzi P, Mandy Grobosch, Martin Knupfer, Matteo Gatti, Pierluigi Cudazzo, Weaver J H   +11 more
core   +2 more sources

Elastic properties of colloidal solids with disorder

, 2013
Recent progress in approaches to determine the elastic constants of solids starting from the microscopic particle interactions is reviewed. On the theoretical side, density functional theory approaches are discussed and compared to more classical ones ...
Fuchs, Matthias
core   +1 more source

Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids

IUCrJ, 2023
Dithienylethenes (DTEs) are a promising class of organic photoswitches that can be used to create crystalline solids with properties controlled by light.
Travis B. Mitchell, Xiaotong Zhang, Ronald T. Jerozal, Yu-Sheng Chen, SuYin Wang, Jason B. Benedict   +5 more
doaj   +1 more source

Exploring the Elastic, Magnetic, Thermodynamic and Electronic Properties of XNNi3 (X: Cd, In) Cubic Anti-Perovskites

East European Journal of Physics
Density functional theory is used to investigate the structural, electronic, thermodynamic and magnetic properties of the cubic anti-perovskites InNNi3 and CdNNi3. Elastic and electronic properties were determined using generalized gradient approximation
Jounayd Bentounes, Amal Abbad, Wissam Benstaali, Kheira Bahnes, Noureddine Saidi   +4 more
doaj   +1 more source

Control of the shape and size of iron oxide (α-Fe2O3) nanoparticles synthesized through the chemical precipitation method

Results in Physics, 2017
Hematite (α-Fe2O3) nanoparticles were synthesized via a simple chemical precipitation method. The impact of varying the concentration of precursor on the crystalline phase, size and morphology of α-Fe2O3 products was explored.
Abdelmajid Lassoued, Brahim Dkhil, Abdellatif Gadri, Salah Ammar   +3 more
doaj   +1 more source

High-throughput calculation screening for new silicon allotropes with monoclinic symmetry

IUCrJ, 2023
A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations.
Qingyang Fan, Jie Wu, Yingbo Zhao, Yanxing Song, Sining Yun   +4 more
doaj   +1 more source