Stable Ground-state Phase Research Articles

Structural, Electronic, Elastic Properties, and Phase Transitions of Type-I and Type-VIII Sr8Al16Sn30 Clathrates from First-principles Calculations

In this work, the phase transitions, the elastic properties, and the electronic properties of Sr8Al16Sn30 under different pressures are investigated by first-principle calculations based on density functional theory. The E–V curves show that the type-VIII is the stable ground state phase, while the type-I is considered to be metastable at the lowest energy. Ignoring the temperature effect, type-VIII clathrate is always more stable than type-I, and the indication of phase transitions from type-I to type-VIII structure is not observed under increasing hydrostatic pressure. The obtained elastic constant values indicating that two structures under 0 and 3 GPa are stable, and not stable under 7 GPa. The dependences of the elastic constants cij, the elastic modulus, the Poisson ratio, the brittle and ductile behavior, and the elastic anisotropy on pressure in two structures are further analyzed. The electronic structures of type-I and type-VIII clathrates significantly change under increased pressure. The type-I clathrate with a narrow gap turns into the metal, and for type-VIII the band gap decreases in 3 GPa and the band gap increases in 7 GPa. This show that pressure tuning plays an important role in improving material properties.

Electronic structure, elastic, mechanical, thermodynamic and thermoelectric investigations of Mn2PtX (X=Rh, Pd) Heusler alloys

In the present paper, we have engaged ab-initio density functional theory within the full-potential linearized plane wave method to investigate Heusler alloys Mn2PtX (X = Rh, Pd) for electronic structure, mechanical stability, thermodynamic and thermo-electronic possessions. Combined spin polarized generalized gradient approximation (GGA) and Hubbard correlation (GGA + U) approaches have been used to predict equilibrium structural parameters, electronic structure, mechanical, thermodynamic and thermo-electronic properties. The structural investigation reveals cubic F4-3m (216) space group as the stable ground state phase. The electronic structure results in both GGA and GGA + U present metallic nature in both spin up and down states. The calculated values of elastic constants are found to follow mechanical stability criteria in both the compounds. The mechanical results present ductile nature with high degree of anisotropy for Mn2PtPd and brittle nature for Mn2PtRh. We have also computed the temperature dependence of electrical conductivity, Seebeck coefficient, thermal conductivity and power factor in spin up and down states for both compounds. The Seebeck coefficient shows that electrons are charge carriers in spin up states and holes in spin down states for both compounds. Furthermore we have investigated the thermodynamic belongings like specific heat at constant volume (Cv), Grüneisen parameter (γ), Debye temperature (θD) etc. of the material.

Frustrated Heisenberg antiferromagnet on the honeycomb lattice with spin quantum number s ≥ 1

The ground-state (GS) phase diagram of the frustrated spin-s J1-J2-J3 Heisenberg antiferromagnet on the honeycomb lattice is studied using the coupled cluster method implemented to high orders of approximation, for spin quantum numbers s = 1, 3/2, 2 , 5/2. The model has antiferromagnetic (AFM) nearest-neighbour, next-nearest-neighbour and next-next-nearest-neighbour exchange couplings (with strength J1 > 0, J2 > 0 and J3 > 0, respectively). We specifically study the case J3 = J2 = κJ1, in the range 0 < κ < 1 of the frustration parameter, which includes the point of maximum classical (s → ∞) frustration, viz., the classical critical point at κcl = 1/2, which separates the Neel phase for κ < κcl and the collinear striped AFM phase for κ > κcl. Results are presented for the GS energy, magnetic order parameter and plaquette valence-bond crystal (PVBC) susceptibility. For all spins s > 3/2 we find a quantum phase diagram very similar to the classical one, with a direct first-order transition between the two collinear AFM states at a value κc(s) which is slightly greater than κcl [e.g., κc(3/2) ≈ 0.53(1)] and which approaches it monotonically as s → ∞. By contrast, for the case s = 1 the transition is split into two such that the stable GS phases are one with Néel AFM order for κ < κc1 = 0.485(5) and one with striped AFM order for κ > κc2 = 0.528(5), just as in the case s = 1/2 (for which κc1 ≈ 0.47 and κc2 ≈ 0.60). For both the s = 1/2 and s = 1 models the transition at κc2 appears to be of first-order type, while that at κc1 appears to be continuous. However, whereas in the s = 1/2 case the intermediate phase appears to have PVBC order over the entire range κc1 < κ < κc2, in the s = 1 case PVBC ordering either exists only over a very small part of the region or, more likely, is absent everywhere.

Quasiclassical magnetic order and its loss in a spin-12Heisenberg antiferromagnet on a triangular lattice with competing bonds

We use the coupled cluster method (CCM) to study the zero-temperature ground-state (GS) properties of a spin-1/2 $J_{1}$--$J_{2}$ Heisenberg antiferromagnet on a triangular lattice with competing nearest-neighbor and next-nearest-neighbor exchange couplings $J_{1}>0$ and $J_{2} \equiv \kappa J_{1}>0$, respectively, in the window $0 \leq \kappa < 1$. The classical version of the model has a single GS phase transition at $\kappa^{cl}=$1/8 in this window from a phase with 3-sublattice antiferromagnetic (AFM) 120$^{\circ}$ N\'{e}el order for $\kappa < \kappa^{cl}$ to an infinitely degenerate family of 4-sublattice AFM N\'{e}el phases for $\kappa > \kappa^{cl}$. This classical accidental degeneracy is lifted by quantum fluctuations, which favor a 2-sublattice AFM striped phase. For the quantum model we work directly in the thermodynamic limit of an infinite number of spins, with no consequent need for any finite-size scaling analysis of our results. We perform high-order CCM calculations within a well-controlled hierarchy of approximations, which we show how to extrapolate to the exact limit. In this way we find results for the case $\kappa = 0$ of the spin-1/2 model for the GS energy per spin, $E/N=-0.5521(2)J_{1}$, and the GS magnetic order parameter, $M=0.198(5)$, which are among the best available. For the spin-1/2 $J_{1}$--$J_{2}$ model we find that the classical transition at $\kappa=\kappa^{cl}$ is split into two quantum phase transition at $\kappa^{c}_{1}=0.060(10)$ and $\kappa^{c}_{2}=0.165(5)$. The two quasiclassical AFM states (viz., the 120$^{\circ}$ N\'{e}el state and the striped state) are found to be the stable GS phases in the regime $\kappa < \kappa^{c}_{1}$ and $\kappa > \kappa^{c}_{2}$, respectively, while in the intermediate regimes $\kappa^{c}_{1} < \kappa < \kappa^{c}_{2}$ the stable GS phase has no evident long-range magnetic order.

A frustrated spin-1 J1-J2 Heisenberg antiferromagnet: An anisotropic planar pyrochlore model

The zero-temperature ground-state (GS) properties and phase diagram of a frustrated spin-1 J1-J2 Heisenberg model on the checkerboard square lattice are studied, using the coupled cluster method. We consider the case where the nearest-neighbour exchange bonds have strength J1 > 0 and the next-nearest-neighbour exchange bonds present (viz., in the checkerboard pattern of the planar pyrochlore) have strength J2 = κJ1 > 0. We find significant differences from both the spin-1/2 and classical versions of the model. We find that the spin-1 model has a first phase transition at κC1 ≈ 1.00 ± 0.01 (as does the classical model at κcl = 1) between two antiferromagnetic phases, viz., a quasiclassical Néel phase (for κ < κC1) and one of the infinitely degenerate family of quasiclassical phases (for k > κC1) that exists in the classical model for κ > κc1, which is now chosen by the order by disorder mechanism as (probably) the "doubled Néel" (or Néel*) state. By contrast, none of this family survives quantum fluctuations to form a stable GS phase in the spin-1/2 case. We also find evidence for a second quantum critical point at κC2 ≈ 2.0 ± 0.5 in the spin-1 model, such that for κ > κC2 the quasiclassical (Néel*) ordering melts and a nonclassical phase appears, which, on the basis of preliminary evidence, appears unlikely to have crossed-dimer valence-bond crystalline (CDVBC) ordering, as in the spin-1/2 case. Unlike in the spin-1/2 case, where the Néel and CDVBC phases are separated by a phase with plaquette valence-bond crystalline (PVBC) ordering, we find very preliminary evidence for such a PVBC state in the spin-1 model for all κ > κC2.

Frustrated spin-12J1–J2isotropicXYmodel on the honeycomb lattice

We study the zero-temperature ground-state (GS) phase diagram of a spin-half $J_{1}$--$J_{2}$ $XY$ model on the honeycomb lattice with nearest-neighbor exchange coupling $J_{1}>0$ and frustrating next-nearest-neighbor exchange coupling $J_{2} \equiv \kappa J_{1}>0$, where both bonds are of the isotropic $XY$ type, using the coupled cluster method. Results are presented for the GS energy per spin, magnetic order parameter, and staggered dimer valence-bond crystalline (SDVBC) susceptibility, for values of the frustration parameter in the range $0 \leq \kappa \leq 1$. In this range we find phases exhibiting, respectively, N\'{e}el $xy$ planar [N(p)], N\'{e}el $z$-aligned [N($z$)], SDVBC, and N\'{e}el-II $xy$ planar [N-II(p)] orderings which break the lattice rotational symmetry. The N(p) state, which is stable for the classical version of the model in the range $0 \leq \kappa \leq \frac{1}{6}$, is found to form the GS phase out to a first quantum critical point at $\kappa_{c_{1}} = 0.216(5)$, beyond which the stable GS phase has N($z$) order over the range $\kappa_{c_{1}} < \kappa < \kappa_{c_{2}}=0.355(5)$. For values $\kappa > \kappa_{c_{2}}$ we find a strong competition to form the GS phase between states with N-II(p) and SDVBC forms of order. Our best estimate, however, is that the stable GS phase over the range $\kappa_{c_{2}} < \kappa < \kappa_{c_{3}} \approx 0.52(3)$ is a mixed state with both SDVBC and N-II(p) forms of order; and for values $\kappa > \kappa_{c_{3}}$ is the N-II(p) state, which is stable at the classical level only at the highly degenerate point $\kappa=\frac{1}{2}$. Over the range $0 \leq \kappa \leq 1$ we find no evidence for any of the spiral phases that are present classically for all values $\kappa > \frac{1}{6}$, nor for any quantum spin-liquid state.

Ab Initio Calculations for Properties of Laves Phase V2m (M = Zr, Hf, Ta) Compounds

A first-principles plane-wave pseudopotentials method based on the density functional theory (DFT), is used to investigate the structural, mechanic and electronic of Laves phase V2M (M = Zr, Hf, Ta) compounds. It is found that V2Hf is mechanically unstable because this compound do not satisfy the conditionC_11-C_12> 0 below 6.27 GPa, it becomes stable beyond this pressure, the bulk modulus B revealing the largest B values for V2Ta compound which are the stable ground state phases according to the total energies. Also there is a strong interaction between V and V, the interaction between M (M = Zr, Hf, Ta) and V is more strong and between M and M is the strongest.

Spin-12Heisenberg antiferromagnet on an anisotropic kagome lattice

We use the coupled cluster method to study the zero-temperature properties of an extended two-dimensional Heisenberg antiferromagnet formed from spin-1/2 moments on an infinite spatially anisotropic kagome lattice of corner-sharing isosceles triangles, with nearest-neighbor bonds only. The bonds have exchange constants $J_{1}>0$ along two of the three lattice directions and $J_{2} \equiv \kappa J_{1} > 0$ along the third. In the classical limit the ground-state (GS) phase for $\kappa < 1/2$ has collinear ferrimagnetic (N\'{e}el$'$) order where the $J_2$-coupled chain spins are ferromagnetically ordered in one direction with the remaining spins aligned in the opposite direction, while for $\kappa > 1/2$ there exists an infinite GS family of canted ferrimagnetic spin states, which are energetically degenerate. For the spin-1/2 case we find that quantum analogs of both these classical states continue to exist as stable GS phases in some regions of the anisotropy parameter $\kappa$, namely for $0<\kappa<\kappa_{c_1}$ for the N\'{e}el$'$ state and for (at least part of) the region $\kappa>\kappa_{c_2}$ for the canted phase. However, they are now separated by a paramagnetic phase without either sort of magnetic order in the region $\kappa_{c_1} < \kappa < \kappa_{c_2}$, which includes the isotropic kagome point $\kappa = 1$ where the stable GS phase is now believed to be a topological ($\mathbb{Z}_2$) spin liquid. Our best numerical estimates are $\kappa_{c_1} = 0.515 \pm 0.015$ and $\kappa_{c_2} = 1.82 \pm 0.03$.

Phase diagram of a frustrated Heisenberg antiferromagnet on the honeycomb lattice: TheJ1-J2-J3model

We use the coupled-cluster method in high orders of approximation to make a comprehensive study of the ground-state (GS) phase diagram of the spin-1/2 ${J}_{1}$-${J}_{2}$-${J}_{3}$ model on a two-dimensional honeycomb lattice with antiferromagnetic (AFM) interactions up to third-nearest neighbors. Results are presented for the GS energy and the average local onsite magnetization. With the nearest-neighbor coupling strength ${J}_{1}\ensuremath{\equiv}1$, we find four magnetically ordered phases in the parameter window ${J}_{2},{J}_{3}\ensuremath{\in}[0,1]$, namely, the N\'eel, striped, and N\'eel-II collinear AFM phases, plus a spiral phase. The N\'eel-II phase appears as a stable GS phase in the classical version of the model only for values ${J}_{3}&lt;0$. Each of these four ordered phases shares a boundary with a disordered quantum paramagnetic (QP) phase, and at several widely separated points on the phase boundaries the QP phase has an infinite susceptibility to plaquette valence-bond crystalline order. We identify all of the phase boundaries with good precision in the parameter window studied, and we find three tricritical quantum critical points therein at (a) $({J}_{2}^{{c}_{1}},{J}_{3}^{{c}_{1}})=(0.51\ifmmode\pm\else\textpm\fi{}0.01,0.69\ifmmode\pm\else\textpm\fi{}0.01)$ between the N\'eel, striped, and QP phases; (b) $({J}_{2}^{{c}_{2}},{J}_{3}^{{c}_{2}})=(0.65\ifmmode\pm\else\textpm\fi{}0.02,0.55\ifmmode\pm\else\textpm\fi{}0.01)$ between the striped, spiral, and QP phases; and (c) $({J}_{2}^{{c}_{3}},{J}_{3}^{{c}_{3}})=(0.69\ifmmode\pm\else\textpm\fi{}0.01,0.12\ifmmode\pm\else\textpm\fi{}0.01)$ between the spiral, N\'eel-II, and QP phases.

Ab initiostudy of structural stability, elastic, vibrational, and electronic properties ofTiPd2

By means of a density functional theory approach, we calculated the structural stabilities, electronic structure, elastic constants, and vibrational properties of the compound $\mathrm{Ti}{\mathrm{Pd}}_{2}$. The results indicate that the tetragonal $\mathrm{Mo}{\mathrm{Si}}_{2}$-type $(C{11}_{b})$ structure is unstable, whereas the orthorhombically distorted $\mathrm{Mo}{\mathrm{Pt}}_{2}$-type $(oI6)$ structure is the stable ground state phase. Thermodynamical properties such as enthalpies of formation, zero-point energies, and temperature-dependent free energies were calculated. A phase transition from the orthorhombic ground state to the $C{11}_{b}$ structure was derived for about $1000\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, in reasonable agreement with the most recent experiment. According to our results, the tetragonal-to-orthorhombic structural transition is driven by vibrational entropy.