Structural Properties
New potential super-incompressible phase of ReN2
Abstract : The structural, elastic, and electronic properties of ReN2 are investigated by first-principles calculations with density functional …
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Thermodynamic Properties
STRUCTURE AND THERMODYNAMICAL PROPERTIES OF ZIRCONIUM HYDRIDES FROM FIRST-PRINCIPLE
Abstract: Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with t…
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Structural Properties
Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry, High-Temperature Modification of ZrTe (WC Type)
Abstract: ZrTe ( MnP ) was synthesized by high-temperature methods at 1570 K in Ta ampules. The structure of the telluride was determined by mea…
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Thermodynamic Properties
First-Principles Study of Structural, Optical, and Thermodynamic Properties of ZnIn2X4 (X = Se, Te) Compounds with DC or DF Structure
Abstract: Structural and optoelectronic properties of ZnIn2Se4 and ZnIn2Te4 compounds in defect chalcopyrite (DC) and defect famatinite (DF) str…
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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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Wien2k Code
Pressure-induced structural phase transition and electronic structure of In1−xGaxP alloys: a DFT study
Kabita KHOIROM1 , Indrajit SHARMA2,∗ , Brojen SINGH3 , Ramkumar THAPA4 1Department of Physics, Jiri College, Imphal East, Manipur, India 2Depart…
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Transition Metal Compounds
Phase relationships and equations of state for FeS at high pressures and temperatures and implications for the internal structure of Mars
Abstract: In situ X-ray diffraction experiments on FeS up to 22 GPa and 1600 K were carried out using large volume multianvil apparatus, combine…
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Transition Metal Compounds
Pressure-induced phase transition in Fe-Se and Fe-S systems with a NiAs-type structure
Abstract: To download the article click on the link below: http://www.sciencedirect.com.sci-hub.cc/science/article/pii/030488539290787O
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Transition Metal Compounds
An ab initio study of the relative stabilities and equations of state of FeS polymorphs
Abstract: An investigation into the relative stabilities and equations of state of stoichiometric FeS was conducted using first-principles pseud…
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Transition metal Elements
Structural and Spin Polarization Effects of Cr, Fe and Ti Elements on Electronical Properties of α–Al2O3 by First Principle Calculations
Abstract: Structural and spin polarization effects of Cr, Fe and Ti elements on electronical properties of alumina have been studied by using of…
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Transition Metal Compounds
Structural changes associated with the semiconductor-to-metal transition in Ti2O3 ☆
Catherine E. Rice , William R. Robinson ★★ Abstract Single crystal x-ray structure determinations of Ti 2 O 3 at 8 temperatures through the…
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Transition Metal Compounds
Synthesis and Rietveld crystal structure refinement of mackinawite, tetragonal FeS
Abstract: Mackinawite, tetragonal FeS, has been synthesised by reacting iron with Na2S solutions. A Rietveld structure refinement of X-ray powde…
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Transition Metal Compounds
Suppression of superconductivity and structural phase transitions under pressure in tetragonal FeS
Abstract: Pressure is a powerful tool to study iron-based superconductors. Here, we report systematic high-pressure transport and structural cha…
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Structural Properties
A density functional study of structural and elastic properties of LaN under high pressure
A. Gueddim a , N. Fakrouna , N. Bouarissa b,∗, A. Villesuzanne c a Department of Electronics, University of Djelfa, 17000 Djelfa, Algeria …
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Structural Properties
Electronic structure calculations of europium chalcogenides EuS and EuSe
D. Rached *, 1, M. Ameri 1 , M. Rabah 1 , R. Khenata 1, 2, A. Bouhemadou 3 , N. Benkhettou 1 , and M. Dine el Hannani 1 1 Laboratoire des…
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Transition Metal Compounds
Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe
Publication Date: 2015 M. El Amine. Monir a , H. Baltache a , G. Murtaza b,n , R. Khenata a , Waleed K. Ahmed c , A. Bouhemado…
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Transition Metal Compounds
Theoretical compressibilities of high-pressure ZnTe polymorphs
R. Franco, P. Mori-Sa´nchez, and J. M. Recio* Departamento de Quı´mica Fı´sica y Analı´tica, Universidad de Oviedo, E-33006 Oviedo, Spain R. Pand…
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Transition Metal Compounds
Atomistic study of rare-earth compounds R2Fe17 (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx
Shi-Qiang Hao1, Nan-Xian Chen1,2 and Jiang Shen2 1 Department of Physics, Tsinghua University, Beijing 100084, People’s Republic of China 2 Insti…
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Structural Properties
Vegard's law
A. R. Denton and N. W. Ashcroft Laboratory ofAtomic and Solid State Physics and Materials Science Center, Cornell University, Ithaca, 1Vew …
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Structural Properties
Example: Semiconductor alloys
The following example is published by J. C. Mikkelsen Jr. & J. B. Boyce in Physical Review Letters, 49 , 1412 (1982) and shows the effec…
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