Related papers: First Principles Phase Diagram Calculation for the…
Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical…
The phase diagram of the Blume--Capel model on a semi--infinite simple cubic lattice with a (100) free surface is studied in the pair approximation of the cluster variation method. Six main topologies are found, of which two are new, due to…
The detailed structure of the $T \times doping$ phase diagram of hole doped High-Tc superconducting cuprates is investigated from the perspective of a recently proposed comprehensive theory for these materials. Our theory is compared to…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…
Twistronic assembly of 2D materials employs the twist angle between adjacent layers as a tuning parameter for designing the electronic and optical properties of van der Waals heterostructures. Here, we study how interlayer hybridization,…
An exactly solvable phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals is developed. The theory accounts for: an arbitrary number and arrangement of dislocation lines over a slip plane;…
Transition metal dichalcogenides are rich in their structural phases, e.g. 1T-TaS2 and 1T-TaSe2 form charge density wave (CDW) under low temperature with interesting and exotic properties. Here, we present a systematic study of different…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
Within the framework of the $s$-$d(f)$ exchange model in the mean-field approximation for square, simple cubic, body-centered and face-centered cubic lattices, the formation of a ferromagnetic, spiral, and commensurate antiferromagnetic…
The spin-$1/2$ $J_1$-$J_2$ Heisenberg model on the square lattice exhibits a debated intermediate phase between N\'eel antiferromagnetic and stripe ordered regimes, with competing theories proposing plaquette valence bond, nematic, and…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
We searched for stable crystal structures of YFe$_{12}$ using a crystal structure prediction technique based on a genetic algorithm and first-principles calculations. We obtained two monoclinic $C2/m$ structures as metastable phases that…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
We investigate theoretical signatures of first-order QCD phase transitions in high-density astrophysical systems through a framework combining lattice QCD, effective field theories, and multimessenger constraints. Hybrid equations of state…
A comprehensive study of the electronic and structural phase transition from 1T` to Td in the bulk Weyl semimetal Mo1-xWxTe2 at different doping concentrations has been carried out using time-of-flight momentum microscopy (including…
We report first principle results for nuclear structure and optical responses of high pressure liquid hydrogen along two isotherms in the region of molecular dissociation. We employ Density Functional Theory with the vdW-DF approximation…
We study the phase diagram of R_{1-x}A_xMnO_3 (R=La, Pr, Nd, Sm ; A=Ca, Sr, Ba) by taking into account the degeneracy of $e_g$ orbitals and the anisotropy of the transfer integral. The electron-electron interaction is treated in the mean…
We report the results of a systematic investigation of the phase diagram of the iron-based superconductor, Ba1-xKxFe2As2, from x = 0 to x = 1.0 using high resolution neutron and x-ray diffraction and magnetization measurements. The…
The spin-1 ferromagnetic Blume-Capel film with an alternating crystal field $\Delta=\Delta_1$ on the odd layers and $\Delta=\Delta_2$ on the even ones is considered in the mean field approximation. The ground state phase diagrams in the…