Keyphrases
Ab Initio Calculations
25%
Ab Initio Molecular Dynamics
33%
Ab Initio Simulations
14%
Anharmonic Lattice Dynamics
11%
Anharmonicity
26%
Body-centered Cubic
12%
Density Functional Theory
23%
Effective Potential
30%
Elastic Constants
11%
Electron-phonon Interaction
12%
Electronic Properties
10%
Electronic Topological Transition
10%
Finite Temperature
42%
First-principles
72%
First-principles Calculations
36%
Free Energy
23%
Halide Perovskites
14%
High Temperature
31%
Inelastic Neutron Scattering
16%
Interatomic Force Constants
14%
Lattice Dynamics
12%
Lattice Thermal Conductivity
19%
Lattice Vibration
16%
Magnetic Disorder
11%
Many-body Effects
10%
Material Properties
13%
Nuclear Quantum Effects
10%
PbSe
10%
PbTe
15%
Phase Stability
13%
Phase Transition
19%
Phonon Dispersion
19%
Phonon Lifetime
17%
Phonon Modes
18%
Phonons
67%
Pseudopotential
10%
Quasi-harmonic Approximation
20%
Raman Scattering
13%
Real Space
10%
Room Temperature
18%
Sodium Chloride
13%
Temperature Effect
100%
Thermal Conductivity
33%
Thermal Disorder
12%
Thermal Expansion
23%
Thermal Transport Properties
13%
Thermodynamic Properties
14%
Thermoelectric
17%
Ti1-xAlxN
10%
Transition Metal Dichalcogenides
10%
Material Science
Ab Initio Calculation
23%
Ab Initio Simulation
14%
Alloying
6%
Anisotropy
9%
Cerium Oxide
10%
Chalcogenides
8%
Chromium Alloys
5%
Crystal Structure
14%
Crystalline Material
7%
Curie Temperature
10%
Density
45%
Dielectric Material
8%
Elasticity
14%
Electrical Resistivity
7%
Electronic Property
8%
Energy Levels
17%
Ferroelectric Material
12%
Halide
18%
Ionic Conductivity
5%
Lattice Vibration
49%
Lineshape
9%
Magnetic Alloys
10%
Magnetic Material
10%
Materials Property
11%
Monolayers
10%
Nanostructure
7%
Negative Thermal Expansion
7%
Niobium Alloys
5%
Nitride Compound
15%
Optical Property
6%
Oxide Compound
6%
Phase Composition
10%
Polyethylene
5%
Polymorphism
5%
Silicon
12%
Silicon Dioxide
5%
Single Crystal
14%
Structural Dynamics
10%
Surface (Surface Science)
23%
Surface Energy
5%
Theoretical Calculation
11%
Thermal Conductivity
65%
Thermal Expansion
32%
Thermal Property
9%
Thermal Resistivity
6%
Thermoelectric Materials
7%
Thermoelectrics
30%
Thin Films
9%
Transition Metal Dichalcogenide
10%
Vanadium
10%
Chemistry
Ab Initio Calculation
15%
Ambient Reaction Temperature
10%
Anharmonic Lattice Dynamics
6%
Anharmonicity
23%
Antiferroelectricity
5%
Antiferromagnetic
5%
Band Gap
6%
Body-Centered Cubic Crystal System
5%
Cerium
5%
Crystal Chemistry
5%
Crystal Structure
6%
Density Functional Theory
15%
Diffusion Coefficient
5%
electronics
5%
Finite-Temperature
5%
First Principle
30%
Force Constant
9%
Free Energy
15%
Halide
12%
Heat Capacity
5%
Inelastic Neutron Scattering
13%
Light Element
5%
Molecular Crystal
5%
Molecular Dynamics
20%
Molecular dynamics simulation
9%
Neutron Scattering
6%
Nitride
11%
Nonequilibrium
5%
Optoelectronics
7%
Oxygen Vacancy
5%
Pbam
5%
Phase Composition
7%
Phase Diagrams
8%
Phase Space
7%
Phase Stability
5%
Phonon
65%
Pseudopotential
10%
Purity
5%
Raman Spectra
10%
Self-Energy
6%
Silicon
11%
Single Crystalline Solid
8%
Solar Energy Conversion
5%
Solid Solubility
5%
stability
9%
Thermal Conductivity
27%
Thermal Expansion
10%
Thermoelectricity
13%
Transport Property
6%
Vanadium
5%
