102 citations · 506 across the 23 of their papers we have counts for
16 papers · 1 filter
Temperature-dependent Multi-well Free-energy Landscape for Phase Transitions: PbTiO3 as a Prototype
Yi Wang, Tiannan Yang, Shun-Li Shang +2
It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase t…
Landau-Ginzburg theory of charge density wave formation accompanying lattice and electronic long-range ordering
Anna Morozovska, Eugene Eliseev, Venkatraman Gopalan +1
We propose an analytical Landau-Ginzburg theory of the charge density waves coupled with lattice and electronic long-range order parameters. Examples of long-range order include el…
Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory
Yi Wang, Yihuang Xiong, Tiannan Yang +6
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand m…
Electric-field control of the nucleation and motion of isolated three-fold polar vertices
Mingqiang Li, Tiannan Yang, Pan Chen +12
Recently various topological polar structures have been discovered in oxide thin films. Despite the increasing evidence of their switchability under electrical and/or mechanical fi…
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…
Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations
Yi Wang, Jorge Paz Soldan Palma, Shun-Li Shang +2
The Lorenz number (L) contained in the Wiedemann-Franz law represents the ratio of two kinetic parameters of electronic charge carriers: the electronic contribution to the thermal…