Related papers: First-principles modeling of multferroic RMn$_2$O$…
Ferroelectric Hf0.5Zr0.5O2 (HZO) thin films are promising for next-generation memory and logic devices due to their CMOS compatibility and scalability. The spatial uniformity of the orthorhombic (O) phase is crucial for optimizing…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…
The phase-transition sequence of a ferroelectric perovskite such as BaTiO_3 can be simulated by computing the statistical mechanics of a first-principles derived effective Hamiltonian [Zhong, Vanderbilt and Rabe, Phys. Rev. Lett. 73, 1861…
We consider a many-fermion model which exhibits a transition from a superconducting to a rotational phase with variation of a parameter in its Hamiltonian. The model has analytical solutions in its two limits due to the presence of…
We review the phenomenology of coupled magnetic and electric order parameters for systems in which ferroelectric and incommensurate magnetic order occur simultaneously. We discuss the role that such materials might play in fabricating novel…
The Feynman all-coupling variational approach for the polaron is re-formulated and extended using the Hamiltonian formalism with time-ordered operator calculus. Special attention is devoted to the excited polaron states. The energy levels…
We propose a relationship between thermodynamic phase transitions and ground-state quantum phase transitions in systems with variable Hamiltonian parameters. It is based on a link between zeros of the canonical partition function at complex…
We investigate the SU($N$) Hubbard model for the multi-component fermionic optical lattice system, combining dynamical mean-field theory with the continuous-time quantum Monte Carlo method. We obtain the finite temperature phase diagrams…
A unified description of i) classical phase transitions and their remnants in finite systems and ii) quantum phase transitions is presented. The ensuing discussion relies on the interplay between, on the one hand, the thermodynamic concepts…
We investigate paramagnetic metal-insulator transitions in the infinite-dimensional ionic Hubbard model at finite temperatures. By means of the dynamical mean-field theory with an impurity solver of the continuous-time quantum Monte Carlo…
The violent relaxation and the metastable states of the Hamiltonian Mean-Field model, a paradigmatic system of long-range interactions, is studied using a Hamiltonian formalism. Rigorous results are derived algebraically for the time…
We analyze the finite temperature phase diagram of ultrathin magnetic films by introducing a mean field theory, valid in the low anisotropy regime, i.e., close to de Spin Reorientation Transition. The theoretical results are compared with…
We present a new method for investigating first-order phase transitions using Monte Carlo simulations. It relies on the multiple-histogram method and uses solely histograms of individual phases. In addition, we extend the method to include…
Starting from the irreducible representations of the group of the wave vector we construct the spin wave functions consistent with inversion symmetry, neglected in the usual representation analysis. We obtain the relation between the basis…
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…
An $ab$ $initio$ investigation of the family of molecular compounds TM$_2$$X$ is conducted, where TM is either TMTSF or TMTTF and $X$ takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
The dynamics at the critical-point of a general first-order quantum phase transition in a finite system is examined, from an algebraic perspective. Suitable Hamiltonians are constructed whose spectra exhibit coexistence of states…
A stochastic model for the field-driven polarization reversal in rhombohedral ferroelectrics is developed, providing a description of their temporal electromechanical response. Application of the model to simultaneous measurements of…
We investigate the temperature-pressure phase diagram of BaTiO_3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when…