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The first-order structural transition in NiO at high pressure
Insulator-metal transition in NiO and concomitant collapse of spin and magnetism in the material are important subjects in studies of strong...
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Structural phase transition and densification in lead silicate melt under high pressure
Structural phase transition and densification in lead silicate melt (Pb 2 SiO 4 ) were investigated by molecular dynamics simulation. Visual analysis...
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p-T-dependent structural transformations of Zn-monochalcogenides to switch their semiconductor–metal transition: a DFT study
Motivated by the wide-band-gap semiconductor properties of Zn-monochalcogenides (Zn-X; X:S, Se and Te), especially for their crucial industrial...
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Structural and Morphological Characterization of Iridium and Ir/Au Films for Transition Edge Sensors
Superconducting Transition Edge Sensors employed in X-ray astrophysics space missions were realized and fully characterized in the Low temperature...
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Pseudo-structural Transition and Thermal Stress-Induced Microcracking in the NdCu Intermetallic
In this paper, the phase transition, thermal expansion, thermal properties, and the internal microcracks of the NdCu phase are studied in detail. The...
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Crystalline-amorphization-recrystallization structural transition and emergent superconductivity in van der Waals semiconductor SiP under compression
van der Waals (vdW) semiconductors have gained significant attention due to their unique physical properties and promising applications, which are...
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First-principles study of the structural phase transition, elastic and thermodynamic properties of HfCr2
We study the structural phase transition, elastic and thermodynamic properties of HfCr 2 from first-principles calculations. The simulated results are...
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Electronic, Magnetic, and Structural Properties of the 3d Transition Metal-Doped Single-Walled Indium Phosphide Nanotube
In this research, ab initio investigation on the electronic, magnetic, and structural properties of 3d transition-metal (TM) impurities (Cu, Ni, Co,...
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Structural Transition of Ceramic Material Initiated by High-Velocity Impact
AbstractThe use of high-modulus ceramic materials under conditions simulating the screen protection of space objects from damage by fragments of...
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Static isotropic pressure induced semiconductor–metal transition and its impact on structural, electronic, elastic, mechanical and optical properties of SrCeO3
The main motive of this study is to investigate the structural, mechanical, and optoelectronic changes upon applied pressure from 0–174 GPa on SrCeO 3 ....
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Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3
Evolution of magnetic and spectral properties and structure stability of CaFeO 3 are investigated in frames of the GGA + U method. It is shown that...
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Structural transition, electric transport, and electronic structures in the compressed trilayer nickelate La4Ni3O10
Atomic structure and electronic band structure are fundamental properties for understanding the mechanism of superconductivity. Motivated by the...
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DFT insights of structural, electronic, magnetic, and optical characteristics of transition metals doped La0.75TM0.25N (TM = Mn, Fe, Co) compounds for spintronics applications
In this manuscript, structural, opto-electronic, and magnetic properties of pure LaN and binary compounds doped with third-order transition metal...
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Structural, optical and morphological study of sol-gel synthesized titanium dioxide incorporated with transition metal elements (silver and cobalt)
Titanium dioxide has been utilized since 1972 in plethora of fields such as in mitigation of harmful contaminants from environment. In this...
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Structural transition, mechanical properties and electronic structure of the ZnO under high pressure via first-principles investigations
The crystal structures, transition paths, elastic properties, and electronic structures are investigated comprehensively by first-principles...
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Structural, physical, optical, and elastic properties of transition metal oxide (CuO, TiO2) incorporated B2O3 + K2O + ZnO + ZnF2 glasses
Herein, we demonstrate the transition metal oxides (CuO, TiO 2 ) induced structural, optical, luminescence and elastic characteristics of (60 − x )B 2 O 3 + 20K...
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Probable Structural Invariant in Some Transitions between Crystal Water Phases
AbstractProbable structural mechanisms with structural invariants based on a chain of six-membered cycles linked through a common atom are proposed...
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Ab initio study of the energetic, structural, electronic and magnetic properties of 4d transition metal (M = Ru, Rh, Pd, Ag) on Ni(100) surface
Density functional theory (DFT) calculations are performed to calculate the energetic structural, electronic and magnetic properties of M/Ni(100)...
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Spectroscopic characterization of the quantum linear-zigzag transition in trapped ions
While engineered quantum systems are a general route to the manipulation of multipartite quantum states, access in a physical system to a continuous...
