Related papers: First Principles Phase Diagram Calculation for the…
Any rigorous approach to first-order reduced density (1RDM) matrix functional theory faces the phase dilemma, that is, having to deal with a large number of possible combinations of signs in terms of the electron-electron interaction…
Neutron diffraction experiments of TmFeO$_3$ single crystals were performed in the external magnetic fields. The field along $c$-axis increases temperature of spin-reorientation transition $T_{SR}$ from phase ${\Gamma}4$ to ${\Gamma}2$.…
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are…
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion,…
Recently, robust $d$-wave superconductive (SC) order has been unveiled in the ground state of the 2D $t$-$t'$-$J$ model -- with both nearest-neighbor ($t$) and next-nearest-neighbor ($t'$) hoppings -- by density matrix renormalization group…
A new first-principles computation scheme to calculate `branching ratio' has been applied to various $5d$, $4d$, and $3d$ transition metal elements and compounds. This recently suggested method is based on a theory which assumes the atomic…
Structural and charge relaxation of nanoclusters of CdSe of diameter 1-2 nm are studied with first principle calculations. The relaxations cause significant distortions of smaller systems of ~ 1 nm in diameter and have very minimal effect…
We investigate a three component fermion mixture in the presence of weak attractive interactions. We use a combination of the equation of motion and the Gaussian variational mean-field approaches, which both allow for simultaneous…
In pure anisotropic or layered superconductors thermal fluctuations induce a van der Waals attraction between flux lines. This attraction together with the entropic repulsion has interesting consequences for the low field phase diagram; in…
We consider the realization of N=2 superconformal models in terms of free first-order $(b,c,\beta,\gamma)$-systems, and show that an arbitrary Landau-Ginzburg interaction with quasi-homogeneous potential can be introduced without spoiling…
We present the first example of a phase transition in a nonequilibrium steady-state that can be argued analytically to be first order. The system of interest is a two-species reaction-diffusion problem whose control parameter is the total…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
We study the 3d effective field theory of a weakly coupled two Higgs-doublet scalar model at high temperature. Our model has three scalar quartic couplings and an $O(4)$ symmetry which is spontaneously broken by a nonzero scalar field $vev$…
The global phase diagram of the spinless Falicov-Kimball model in d = 3 spatial dimensions is obtained by renormalization-group theory. This global phase diagram exhibits five distinct phases. Four of these phases are charge-ordered (CO)…
Within the framework of the effective-field theory (EFT) with correlations, the phase diagrams of a cylindrical spin-1 Ising nanowire is investigated, depending on the ratio of the Hamiltonian parameters. We discuss in detail the influence…
We theoretically study the lattice distortion induced first and second order topological phase transition in rectangular FeSe$_{x}$Te$_{1-x}$ monolayer. When compressing the lattice constant in one direction, our first principles…
We report an extremely rich ground state phase diagram of two spin-1 Haldane chains frustrated with a three-site exchange and coupled by the antiferromagnetic Heisenberg interaction on a zig-zag ladder. A particular feature of the phase…
Frustrated one-dimensional quantum spin systems are known to exhibit a variety of quantum ground states due to the effects of quantum fluctuations and frustrations. In a spin-1/2 kagome-strip chain, which is one of the frustrated…
Multi-band superconductors in which frustrated inter-band couplings yield a time-reversal-symmetry breaking (TRSB) state are investigated. Stability condition for the TRSB state are derived based on the Bardeen-Cooper-Schrieffer (BCS)…