相关论文: Zero-temperature generalized phase diagram of the …

There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments up to the Mbar region give very low melting slopes dT_m/dP,…

We study the zero-temperature equation of state (EOS) of solid 4He in the hexagonal closed packet (hcp) phase over the 0-57 GPa pressure range by means of the Diffusion Monte Carlo (DMC) method and the semi-empirical Aziz pair potential…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

By using mutual flux-attaching singular gauge transformations, we derive an effective action describing the zero temperature quantum phase transition from d-wave superconductor to underdoped regime. In this effective action, quantum…

A full implementation of the $ab$ $initio$ density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform total energy calculations and structural relaxations is proposed and implemented. The method is applied to the…

We obtain a representation of the free energy of an XY model on a fully connected graph with spins subjected to a random crystal field of strength $D$ and with random orientation $\alpha$. Results are obtained for an arbitrary probability…

In the present paper pressure-temperature phase diagram of a generalized Hubbard model with correlated hopping in a paramagnetic state at half-filling is determined by means of the generalized mean-field approximation in the Green function…

Patterns and periods of charge density waves (CDW) in transition metal dichalcogenides exhibit complex phase diagrams that depend on pressure, temperature, metal intercalation, or chalcogen alloying. The phase diagrams have been understood…

We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…

Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…

An investigation of the pressure induced phase transition from the scheelite phase (I41/a, Z=4) to the fergusonite-like phase (I2/a, Z=4)/LaTaO(P21/c, Z=4) of LiYF4 is presented. Employing density functional theory (DFT) within the…

We report ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector…

The hot nucleus $^{162}\mathrm{Dy}$ is investigated using covariant density functional theory, where the shell-model-like approach treats the pairing correlation. Lee-Yang's theorem is applied to classify the pairing phase transition by…

Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…

Temperature-driven metal-insulator and pressure-driven insulator-metal transitions observed in(BEDT-TTF)8[Hg4X12(C6H5Y)2]] with X = Y = Br are studied through band structure calculations based on X-ray crystal structure determination and…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…