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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Wien2k Code
First principles determination of elastic constants and chemical bonding of titanium boride (TiB) on the basis of density functional theory
Author links open overlay panel K.B. Panda 1 K.S. Ravi Chandran Department of Metallurgical Engineering, University of Utah, 135 South 1460 East,…
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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 Compounds
First-Principles Calculations of the Structure and Magnetic Phases of FeAs2 Compound under Pressure
O. Sebaa , Y. Zaoui, K. O. Obodo, H. Bendaoud, L. Beldi and B. Bouhafs *Modeling and Simulation in Materials Science Laboratory …
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Transition Metal Compounds
Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
P. Ravindran,a) Lars Fast, P. A. Korzhavyi, and B. Johansson Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 751…
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Phase Transitions
Variation of Lattice Parameters in TiS-VS Solid Solutions
Abstract: Results of measurements of lattice parameters and densities in nonstoichiometric solid solutions of titanium and vanadium monosulfi…
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Transition Metal Compounds
Doping evoluton of antiferromagnetic order and structural distortion in LaFeAsO1−xFx
We use neutron scattering to study the structural distortion and antiferromagnetic (AFM) order in LaFeAsO1−xFx as the system is doped with fluorine…
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Ternary Compounds
Absence of significant structural changes near the magnetic ordering temperature in small-ion rare earth perovskite RMnO3
Abstract: Detailed structural measurements on multiple length scales were conducted on a new perovskite phase of ScMnO3, and on orthorhombic Lu…
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Transport Properties
Metallic Nickel Silicides: Experiments and Theory for NiSi and First Principles Calculations for Other Phases
Ashutosh Dahal a , Jagath Gunasekera a , Leland Harringer b , Deepak K. Singh a , David J. Singh a a Department of Physics and Astronomy, Universi…
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Thermodynamic Properties
Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness
Liu Jun (刘 俊) a), Kuang Xiao-Yu (邝小渝) a)† , Wang Zhen-Hua (王振华) a), and Huang Xiao-Fen(黄肖芬) b) a)Institute of Atomic and Molecular Physics, Sichu…
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Thermodynamic Properties
First-principles investigation on elastic and thermodynamic properties of Pnnm-CN under high pressure
Zhao Ya-Ru 1 , Zhang Hai-Rong 2 , Zhang Gang-Tai 1 , Wei Qun 3 , and Yuan Yu-Quan 4 , a) ABSTRACT The elastic anisotropy and thermod…
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Thermoelectric Properties
Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE= Sr, Ba): First-principles calculations
A. Bekhti-Siad a , K. Bettine b , D. P Rai c , Y. Al-Douri d , e , , , Xiaotian Wang f , R. Khenata b , A. Bouhemadou g , C.H. Voon…
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Transition Metal Compounds
Columnar magnetic structure coupled with orthorhombic distortion in the Antiferromagnetic Iron Arsenide SrFe2As2
Abstract Neutron powder diffraction experiments were carried out on polycrystalline SrFe2As2 in order to determine the magnetic structure and i…
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Tetragonal Structures
Anomalous Suppression of the Orthorhombic Lattice Distortion in Superconducting BaðFe1 xCoxÞ2As2 Single Crystals
Abstract High-resolution x-ray diffraction measurements reveal an unusually strong response of the lattice to superconductivity in BaðFe1 xCoxÞ2…
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Tetragonal Structures
Antiferromagnetism in La2CuO4-y
Abstract Powder neutron diffraction studies of undoped La2Cu04 —~ have revealed new superlattice peaks below =220 K. The absence of correspondin…
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Orthorhombic Structures
Magneto-structural distortions in the noncollinear hexagonal antiferromagnet UPdSn
Abstract : The intermetallic compound UPdSn has been studied by means of high-resolution neutron powder diffraction at low temperature, and bot…
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