Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
ThermodynamicsThermodynamics is a branch of physics that deals with heat, work, and temperature, and their relation to energy, entropy, and the physical properties of matter and radiation. The behavior of these quantities is governed by the four laws of thermodynamics which convey a quantitative description using measurable macroscopic physical quantities, but may be explained in terms of microscopic constituents by statistical mechanics.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
TemperatureTemperature is a physical quantity that expresses quantitatively the perceptions of hotness and coldness. Temperature is measured with a thermometer. Thermometers are calibrated in various temperature scales that historically have relied on various reference points and thermometric substances for definition. The most common scales are the Celsius scale with the unit symbol °C (formerly called centigrade), the Fahrenheit scale (°F), and the Kelvin scale (K), the latter being used predominantly for scientific purposes.
Thermodynamic equilibriumThermodynamic equilibrium is an axiomatic concept of thermodynamics. It is an internal state of a single thermodynamic system, or a relation between several thermodynamic systems connected by more or less permeable or impermeable walls. In thermodynamic equilibrium, there are no net macroscopic flows of matter nor of energy within a system or between systems. In a system that is in its own state of internal thermodynamic equilibrium, no macroscopic change occurs.
Specific heat capacityIn thermodynamics, the specific heat capacity (symbol c) of a substance is the heat capacity of a sample of the substance divided by the mass of the sample, also sometimes referred to as massic heat capacity. Informally, it is the amount of heat that must be added to one unit of mass of the substance in order to cause an increase of one unit in temperature. The SI unit of specific heat capacity is joule per kelvin per kilogram, J⋅kg−1⋅K−1.
Thermodynamic systemA thermodynamic system is a body of matter and/or radiation, considered as separate from its surroundings, and studied using the laws of thermodynamics. Thermodynamic systems may be isolated, closed, or open. An isolated system exchanges no matter or energy with its surroundings, whereas a closed system does not exchange matter but may exchange heat and experience and exert forces. An open system can interact with its surroundings by exchanging both matter and energy.
Chemical thermodynamicsChemical thermodynamics is the study of the interrelation of heat and work with chemical reactions or with physical changes of state within the confines of the laws of thermodynamics. Chemical thermodynamics involves not only laboratory measurements of various thermodynamic properties, but also the application of mathematical methods to the study of chemical questions and the spontaneity of processes. The structure of chemical thermodynamics is based on the first two laws of thermodynamics.
Quantum thermodynamicsQuantum thermodynamics is the study of the relations between two independent physical theories: thermodynamics and quantum mechanics. The two independent theories address the physical phenomena of light and matter. In 1905, Albert Einstein argued that the requirement of consistency between thermodynamics and electromagnetism leads to the conclusion that light is quantized obtaining the relation . This paper is the dawn of quantum theory. In a few decades quantum theory became established with an independent set of rules.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Foundation modelsA foundation model (also called base model) is a large machine learning (ML) model trained on a vast quantity of data at scale (often by self-supervised learning or semi-supervised learning) such that it can be adapted to a wide range of downstream tasks. Foundation models have helped bring about a major transformation in how artificial intelligence (AI) systems are built, such as by powering prominent chatbots and other user-facing AI.
Molar heat capacityThe molar heat capacity of a chemical substance is the amount of energy that must be added, in the form of heat, to one mole of the substance in order to cause an increase of one unit in its temperature. Alternatively, it is the heat capacity of a sample of the substance divided by the amount of substance of the sample; or also the specific heat capacity of the substance times its molar mass. The SI unit of molar heat capacity is joule per kelvin per mole, J⋅K−1⋅mol−1.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Heat capacity ratioIn thermal physics and thermodynamics, the heat capacity ratio, also known as the adiabatic index, the ratio of specific heats, or Laplace's coefficient, is the ratio of the heat capacity at constant pressure (CP) to heat capacity at constant volume (CV). It is sometimes also known as the isentropic expansion factor and is denoted by γ (gamma) for an ideal gas or κ (kappa), the isentropic exponent for a real gas. The symbol γ is used by aerospace and chemical engineers.
Electron configurationIn atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals.
Gallium arsenideGallium arsenide (GaAs) is a III-V direct band gap semiconductor with a zinc blende crystal structure. Gallium arsenide is used in the manufacture of devices such as microwave frequency integrated circuits, monolithic microwave integrated circuits, infrared light-emitting diodes, laser diodes, solar cells and optical windows. GaAs is often used as a substrate material for the epitaxial growth of other III-V semiconductors, including indium gallium arsenide, aluminum gallium arsenide and others.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Condensed matter physicsCondensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with condensed phases of matter: systems of many constituents with strong interactions among them. More exotic condensed phases include the superconducting phase exhibited by certain materials at extremely low cryogenic temperature, the ferromagnetic and antiferromagnetic phases of spins on crystal lattices of atoms, and the Bose–Einstein condensate found in ultracold atomic systems.
Aluminium gallium arsenideAluminium gallium arsenide (also gallium aluminium arsenide) (AlxGa1−xAs) is a semiconductor material with very nearly the same lattice constant as GaAs, but a larger bandgap. The x in the formula above is a number between 0 and 1 - this indicates an arbitrary alloy between GaAs and AlAs. The chemical formula AlGaAs should be considered an abbreviated form of the above, rather than any particular ratio. The bandgap varies between 1.42 eV (GaAs) and 2.16 eV (AlAs). For x < 0.4, the bandgap is direct.
