Phase transition and electronic structure of Zn1-x Mn x Se (x = 0 and 0.25) under high pressure

2009 ◽  
Vol 72 (3) ◽  
pp. 367-373 ◽  
Author(s):  
Y. Zhu ◽  
W. X. Ying ◽  
Z. Q. Yang ◽  
J. X. Cao ◽  
R. Q. Wu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Structure

Electronic structure, phase transition, and elastic properties of ScC under high pressure

2015 ◽  
Vol 67 (12) ◽  
pp. 2070-2076 ◽  
Author(s):  
Yu-Xin Zhao ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Zi-Yuan Li ◽  
Long-Qing Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Structure ◽  
Elastic Properties ◽  
Structure Phase ◽  
Structure Phase Transition

scholarly journals Stability and electronic structure of magnesium hydride and magnesium deuteride under high pressure

2021 ◽  
Vol 2145 (1) ◽  
pp. 012026
Author(s):  
Chayaphon Boonchot ◽  
Prutthipong Tsuppayakorn-Aek ◽  
Udomsilp Pinsook ◽  
Thiti Bovornratanaraks
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
High Pressure ◽  
Electronic Structure ◽  
Density Functional ◽  
Formation Enthalpy ◽  
Band Structures ◽  
Functional Theory ◽  
Superconducting Metal ◽  
Quantum Espresso

Abstract Metal polyhydrides have attracted considerable attention because some of them become a metal under high pressure, and some undergo a phase transition into a superconductor. Some superconducting metal polyhydrides have recently been discovered with a high value of critical temperature (Tc) under pressure. In this research, we calculated the structures of MgH2, MgH3 and MgD3 under pressure between 0-300 GPa in order to determine the formation enthalpy and electronic property of their structures under high pressure by using density functional theory (DFT) based on the Quantum Espresso code. We found that the band structures reveal the metallic character of the compounds under high pressure. The energy band structures of MgHx and MgDx are exactly the same. However, their phonon dispersions are different due to the so-called isotope effect. We determined the composition stability by using the convex hull of Mg, H and the compounds. We found that MgH3 becomes thermodynamically more stable than MgH2 at around 150 GPa. The results of phonons confirm that they are dynamically stable. This finding is served as a basis for future superconducting calculations.

scholarly journals Fe-doped effects on phase transition and electronic structure of CeO2 under compressed conditions from ab initio calculations

2021 ◽  
Vol 127 (10) ◽  
Author(s):  
Karnchana Sathupun ◽  
Komsilp Kotmool ◽  
Prutthipong Tsuppayakorn-aek ◽  
Prayoonsak Pluengphon ◽  
Arnab Majumdar ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Structure ◽  
Ab Initio ◽  
Orthorhombic Phase ◽  
Cubic Phase ◽  
Fe Doping ◽  
Lattice Constants ◽  
High Pressure Phase Transition ◽  
Average Bond

AbstractAb initio study of high-pressure phase transition and electronic structure of Fe-doped CeO2 with Fe concentrations of 3.125, 6.25, and 12.5 at% has been reported. At a constant-pressure consideration, the lattice constants and the volume of the supercell were decreased with an increasing concentration of Fe. The average bond length of Fe–O is lower than that of Ce–O. As a result, Fe doping induces the reduced volume of the cell, which is in good agreement with previous experiments. At high pressure (~ 30 GPa), it was found that the transition pressure from the fluorite to the cotunnite orthorhombic phase decreases at a higher concentration of Fe, indicating that the formation energy of the compound is induced by Fe-doping. Furthermore, compression leads to interesting electronic properties too. Under higher pressures, the bandgap increases in the cubic structure under compression and then suddenly plummets after the transition to the orthorhombic phase. The 3d states of Fe mainly induced the impurity states in the bandgap. In both the undoped and Fe-doped systems, the bandgap increased in the cubic phase at high pressure, while the gap and p-d hybridization decrease in the orthorhombic phase.

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