Quasiparticle bands and structural phase transition of iron from Gutzwiller density-functional theory

By density functional theory calculations, we show that the Janus monolayer of WSeTe has faster semiconductor–semimetal phase transition kinetics than MoTe2.

Download Full-text

Study of MgxCd1−xO applying density functional theory: Stability, structural phase transition and electronic properties

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2013.06.015 ◽

2013 ◽

Vol 204 ◽

pp. 367-372 ◽

Cited By ~ 4

Author(s):

K.B. Joshi ◽

U. Paliwal ◽

K.L. Galav ◽

D.K. Trivedi ◽

T. Bredow

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

Electronic Properties ◽

Structural Phase Transition ◽

Density Functional ◽

Structural Phase ◽

Functional Theory

Download Full-text

DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽

10.3390/sym11080972 ◽

2019 ◽

Vol 11 (8) ◽

pp. 972 ◽

Cited By ~ 1

Author(s):

Fang Yu ◽

Yu Liu

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Properties ◽

Structural Phase Transition ◽

Density Functional ◽

Structural Phase ◽

Applied Pressure ◽

Functional Theory ◽

The Density Functional Theory ◽

Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5 GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

Download Full-text

Revised prediction of B1 to B2 phase transition pressures in YbN, YbP and YbAs

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.220.8.700.67080 ◽

2005 ◽

Vol 220 (8) ◽

Cited By ~ 3

Author(s):

Björn Winkler ◽

Victor Milman

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

Density Functional ◽

Structural Phase ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Model Calculations ◽

B2 Phase

AbstractQuantum mechanical calculations based on density functional theory and a generalized gradient approx imation have been used to study the pressure-induced B1 to B2 structural phase transition in YbN, YbP and YbAs. The phase transitions are predicted to occur at 137 GPa in YbN, at 25 GPa in YbP, and at 20 GPa in YbAs. These values are significantly lower than those predicted by empirical poten tial model calculations. Bulk moduli are predicted to be 136, 70 and 63 GPa for YbN, YbP and YbAs, respectively.

Download Full-text

Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO4

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s205252062001238x ◽

2020 ◽

Vol 76 (6) ◽

pp. 979-991

Author(s):

Dominik Spahr ◽

Michał Stękiel ◽

Dominik Zimmer ◽

Lkhamsuren Bayarjargal ◽

Katja Bunk ◽

...

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

High Pressure ◽

Powder Diffraction ◽

Density Functional ◽

Structural Phase ◽

Irreducible Representations ◽

Ambient Conditions ◽

Functional Theory ◽

Electron Pairs

High-pressure single-crystal to 20 GPa and powder diffraction measurements to 50 GPa, show that the structure of Pb2SnO4 strongly distorts on compression with an elongation of one axis. A structural phase transition occurs between 10 GPa and 12 GPa, with a change of space group from Pbam to Pnam. The resistivity decreases by more than six orders of magnitude when pressure is increased from ambient conditions to 50 GPa. This insulator-to-semiconductor transition is accompanied by a reversible appearance change from transparent to opaque. Density functional theory-based calculations show that at ambient conditions the channels in the structure host the stereochemically-active Pb 6s 2 lone electron pairs. On compression the lone electron pairs form bonds between Pb2+ ions. Also provided is an assignment of irreducible representations to the experimentally observed Raman bands.

Download Full-text

Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

RSC Advances ◽

10.1039/c9ra10791f ◽

2020 ◽

Vol 10 (21) ◽

pp. 12432-12438

Author(s):

Xiao-Rong Cheng ◽

Xiao-Yu Kuang ◽

Hao Cheng ◽

Hao Tian ◽

Si-Min Yang ◽

...

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

Density Functional ◽

Structural Phase ◽

Electric Polarization ◽

Electric Properties ◽

Functional Theory ◽

Photovoltaic Materials ◽

The Density Functional Theory ◽

Photovoltaic Films

The structural phase transition, ferroelectric polarization, and electric properties have been investigated for photovoltaic films CsMI3 (M = Pb, Sn) epitaxially grown along (001) direction based on the density functional theory.

Download Full-text

Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

10.26434/chemrxiv.7468070.v1 ◽

2018 ◽

Author(s):

Alyssa Henderson ◽

Lianyang Dong ◽

Sananda Biswas ◽

Hannah Revell ◽

Yan Xin ◽

...

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

Density Functional ◽

Structural Phase ◽

Density Functional Theory Calculations ◽

Temperature Dependent ◽

Orthorhombic Space Group ◽

Functional Theory ◽

Dynamic Disorder ◽

Disorder Type

The nature of the structural phase transition in the quantum magnets barlowite, Cu4(OH)6FBr, and claringbullite, Cu4(OH)6FCl was investigated. These materials consist of parallel-stacked Cu2+ kagome layers, separated by planes that contain Cu2+ cations and halide anions. The structural transition is of an order-disorder type, where at ambient temperature the interlayer Cu2+ ions are disordered over three equivalent positions. In barlowite, the dynamic disorder becomes static as the temperature is decreased, resulting in a lowering of the overall symmetry from hexagonal P63/mmc to orthorhombic. The dynamic disorder in claringbullite persists to lower temperatures, with a transition to orthorhombic space group Pnma observed in some samples. Ab initio density functional theory calculations explain this temperature-dependent structural phase transition and provide additional insights regarding the differences between these two materials.

Download Full-text

Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

10.26434/chemrxiv.7468070 ◽

2018 ◽

Author(s):

Alyssa Henderson ◽

Lianyang Dong ◽

Sananda Biswas ◽

Hannah Revell ◽

Yan Xin ◽

...

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

Density Functional ◽

Structural Phase ◽

Density Functional Theory Calculations ◽

Temperature Dependent ◽

Orthorhombic Space Group ◽

Functional Theory ◽

Dynamic Disorder ◽

Disorder Type

The nature of the structural phase transition in the quantum magnets barlowite, Cu4(OH)6FBr, and claringbullite, Cu4(OH)6FCl was investigated. These materials consist of parallel-stacked Cu2+ kagome layers, separated by planes that contain Cu2+ cations and halide anions. The structural transition is of an order-disorder type, where at ambient temperature the interlayer Cu2+ ions are disordered over three equivalent positions. In barlowite, the dynamic disorder becomes static as the temperature is decreased, resulting in a lowering of the overall symmetry from hexagonal P63/mmc to orthorhombic. The dynamic disorder in claringbullite persists to lower temperatures, with a transition to orthorhombic space group Pnma observed in some samples. Ab initio density functional theory calculations explain this temperature-dependent structural phase transition and provide additional insights regarding the differences between these two materials.

Download Full-text