arXiv subjects

Manoranjan Kumar

Publications and source records attributed to Manoranjan Kumar.

90 records · Page 5Linked to original sources

arXiv2015

Density Induced Phases in Active Nematic

We introduce a minimal model for a collection of self-propelled apolar active particles, also called as `active nematic', on a two-dimensional substrate and study the order-disorder transition with the variation of density. The particles interact with their neighbours within the framework of the Lebwohl-Lasher model and move asymmetrically, along their orientation, to unoccupied nearest neighbour lattice sites. At a density lower than the equilibrium isotropic-nematic transition density, the active nematic shows a first order transition from the isotropic state to a banded state. The banded state extends over a range of density, and the scalar order parameter of the system shows a plateau like behaviour, similar to that of the magnetic systems. In the large density limit the active nematic shows a bistable behaviour between a homogeneous ordered state with global ordering and an inhomogeneous mixed state with local ordering. The study of the above phases with density variation is scant and gives significant insight of complex behaviours of many biological systems.

cond-mat.stat-mech↗

arXiv2015

Efficient Density Matrix Renormalization Group algorithm to study Y-Junctions with integer and half-integer spin

An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y-junctions, systems with three arms of $n$ sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new sites are always bonded to the most recently added sites and the superblock Hamiltonian contains only new or once renormalized operators. Junctions of up to $N = 3n + 1 \approx 500$ sites are studied with antiferromagnetic (AF) Heisenberg exchange $J$ between nearest-neighbor spins $S$ or electron transfer $t$ between nearest neighbors in half-filled Hubbard models. Exchange or electron transfer is exclusively between sites in two sublattices with $N_A \ne N_B$. The ground state (GS) and spin densities $ ρ_r = $ at site $r$ are quite different for junctions with $S$ = 1/2, 1, 3/2 and 2. The GS has finite total spin $S_G = 2S (S)$ for even (odd) $N$ and for $M_G =S_G$ in the $S_G$ spin manifold, $ρ_r > 0 (< 0)$ at sites of the larger (smaller) sublattice. $S$ = 1/2 junctions have delocalized states and decreasing spin densities with increasing $N$. $S$ = 1 junctions have four localized $S_z = 1/2$ states at the end of each arm and centered on the junction, consistent with localized states in $S$ = 1 chains with finite Haldane gap. The GS of $S$ = 3/2 or 2 junctions of up to 500 spins is a spin density wave (SDW) with increased amplitude at the ends of arms or near the junction. Quantum fluctuations completely suppress AF order in $S$ = 1/2 or 1 junctions, as well as in half-filled Hubbard junctions, but reduce rather than suppress AF order in $S$ = 3/2 or 2 junctions.

cond-mat.str-el↗

arXiv2015

Level crossing, spin structure factor and quantum phases of the frustrated spin-1/2 chain with first and second neighbor exchange

The spin-1/2 chain with isotropic Heisenberg exchange $J_1$, $J_2 > 0$ between first and second neighbors is frustrated for either sign of J1. Its quantum phase diagram has critical points at fixed $J_1/J_2$ between gapless phases with nondegenerate ground state (GS) and quasi-long-range order (QLRO) and gapped phases with doubly degenerate GS and spin correlation functions of finite range. In finite chains, exact diagonalization (ED) estimates critical points as level crossing of excited states. GS spin correlations enter in the spin structure factor $S(q)$ that diverges at wave vector $q_m$ in QLRO($q_m$) phases with periodicity $2π/q_m$ but remains finite in gapped phases. $S(q_m)$ is evaluated using ED and density matrix renormalization group (DMRG) calculations. Level crossing and the magnitude of $S(q_m)$ are independent and complementary probes of quantum phases, based respectively on excited and ground states. Both indicate a gapless QLRO($π/2$) phase between $-1.2 < J_1/|J_2| < 0.45$. Numerical results and field theory agree well for quantum critical points at small frustration $J_2$ but disagree in the sector of weak exchange $J_1$ between Heisenberg antiferromagnetic chains on sublattices of odd and even-numbered sites.

cond-mat.str-el↗

arXiv2014

Magnetic Field Induced Exotic Phases in Isotropic Frustrated Spin-1/2 chain

The frustrated isotropic $J_1-J_2$ model with ferromagnetic $J_1$ and anti-ferromagnetic $J_2$ interactions in presence of an axial magnetic field shows many exotic phases, such as vector chiral and multipolar phases. The existing studies of the phase boundaries of these systems are based on the indirect evidences such as correlation functions {\it etc}. In this paper, the phase boundaries of these exotic phases are calculated based on order parameters and jumps in the magnetization. In the strong magnetic field, $Z_2$ symmetry is broken, therefore, order parameter of the vector chiral phase is calculated using the broken symmetry states. Our results obtained using the modified density matrix renormalization group and exact diagonalization methods, suggest that the vector chiral phase exist only in narrow range of parameter space $J_2/J_1$.

cond-mat.str-el↗

arXiv2014

Spin structure factor and quantum phases of frustrated spin-1/2 chains

The static structure factor S(q) of frustrated spin-1/2 chains with isotropic exchange and a singlet ground state (GS) diverges at wave vector q_m when the GS has quasi-long-range order (QLRO) with periodicity 2π/q_m but S(q_m) is finite in bond-order-wave (BOW) phases with finite-range spin correlations. Exact diagonalization and density matrix renormalization group (DMRG) calculations of S(q) indicate a decoupled phase with QLRO and q_m = π/2 in chains with large antiferromagnetic exchange between second neighbors. S(q_m) identifies quantum phase transitions based on GS spin correlations.

cond-mat.str-el↗

arXiv2013

Decoupled phase of frustrated spin-1/2 antiferromagnetic chains with and without long range order in the ground state

The quantum phases of one-dimensional spin $s= 1/2$ chains are discussed for models with two parameters, frustrating exchange $g = J_2 > 0$ between second neighbors and normalized nonfrustrating power-law exchange with exponent $α$ and distance dependence $r^{-α}$. The ground state (GS) at $g = 0$ has long-range order (LRO) for $α< 2$, long-range spin fluctuations for $α> 2$. The models conserve total spin $S = S_A + S_B$, have singlet GS for any $g$, $α\ge 0$ and decouple at $1/g = 0$ to linear Heisenberg antiferromagnets on sublattices $A$ and $B$ of odd and even-numbered sites. Exact diagonalization of finite chains gives the sublattice spin $ \ < S^2_A \ >$, the magnetic gap $E_m$ to the lowest triplet state and the excitation $E_σ$ to the lowest singlet with opposite inversion symmetry to the GS. An analytical model that conserves sublattice spin has a first order quantum transition at $g_c = 1/4{\rm ln2}$ from a GS with perfect LRO to a decoupled phase with $S_A = S_B = 0$ for $g \ge 4/π^2$ and no correlation between spins in different sublattices. The model with $α= 1$ has a first order transition to a decoupled phase that closely resembles the analytical model. The bond order wave (BOW) phase and continuous quantum phase transitions of finite models with $α\ge 2$ are discussed in terms of GS degeneracy where $E_σ(g) = 0$, excited state degeneracy where $E_σ(g) = E_m(g)$, and $\ < S^2_A \ >$. The decoupled phase at large frustration has nondegenerate GS for any exponent $α$ and excited states related to sublattice excitations.

cond-mat.str-el↗

arXiv2012

Spin parity and broken symmetry in finite spin-1/2 chains with frustrated exchange: quantum transition from high to low spin

Exact diagonalization of finite spin-1/2 chains with periodic boundary conditions is applied to the ground state (gs) of chains with ferromagnetic (F) exchange $J_1 < 0$between first neighbors, antiferromagnetic (AF) exchange $J_2 = αJ_1 > 0$between second neighbors, and axial anisotropy $0 \le Δ\le 1$. In zero field, the gs is in the $S_z = 0$ sector for the relevant parameters and is doubly degenerate at multiple points $γ_m = (α_m, Δ_m)$ in the $α$, $Δ$ plane. Degeneracy under inversion at sites or spin parity or both leads, respectively, to a bond order wave (BOW), to staggered magnetization or to vector chiral (VC) order. Exact results up to $N = 28$ spins directly yield order parameters and spin correlation functions whose weak N dependencies allow inferences about infinite chains. The high-spin gs at $J_2 = 0$ changes discontinuously at $γ_1 = (-1/4, 1)$ to a singlet in the isotropic ($Δ= 1$) chain. The transition from high to low spin $S(α, Δ)$ is continuous for $ Δ< Δ_B = 0.95 \pm 0.01$ on the degeneracy line $α_1(Δ)$. The gs has staggered magnetization between $Δ_A = 0.72$ and $Δ_B$, and a BOW for $Δ< Δ_A$. When both inversion and spin parity are reversed at $γ_m$, the correlation functions $C(p)$ for spins separated by $p$ sites are identical. $C(p)$ minima are shifted by $π/2$ from the minima of VC order parameters at separation $p$, consistent with right and left-handed helices along the z axis and spins in the xy plane. Degenerate gs of finite chains are related to quantum phase diagrams of extended $α$, $Δ$ chains, with good agreement for order parameters along the line $α_1(Δ)$.

cond-mat.str-el↗

arXiv2011

Density matrix renormalization group algorithm for Bethe lattices of spin 1/2 or 1 sites with Heisenberg antiferromagnetic exchange

An efficient density matrix renormalization group (DMRG) algorithm is presented for the Bethe lattice with connectivity $Z = 3$ and antiferromagnetic exchange between nearest neighbor spins $s= 1/2$ or 1 sites in successive generations $g$. The algorithm is accurate for $s = 1$ sites. The ground states are magnetic with spin $S(g) = 2^g s$, staggered magnetization that persists for large $g > 20$ and short-range spin correlation functions that decrease exponentially. A finite energy gap to $S > S(g)$ leads to a magnetization plateau in the extended lattice. Closely similar DMRG results for $s$ = 1/2 and 1 are interpreted in terms of an analytical three-site model.

cond-mat.str-el↗

arXiv2011

A Density Matrix Renormalization Group Method Study of Optical Properties of Porphines and Metalloporphines

The symmetrized Density-Matrix-Renormalization-Group (DMRG) method is used to study linear and nonlinear optical properties of Free base porphine and metallo-porphine. Long-range interacting model, namely, Pariser-Parr-Pople (PPP) model is employed to capture the quantum many body effect in these systems. The non-linear optical coefficients are computed within correction vector method. The computed singlet and triplet low-lying excited state energies and their charge densities are in excellent agreement with experimental as well as many other theoretical results. The rearrangement of the charge density at carbon and nitrogen sites, on excitation, is discussed. From our bond order calculation, we conclude that porphine is well described by the 18-annulenic structure in the ground state and the molecule expands upon excitation. We have modelled the regular metalloporphine by taking an effective electric field due to the metal ion and computed the excitation spectrum. Metalloporphines have $D_{4h}$ symmetry and hence have more degenerate excited states. The ground state of Metalloporphines show 20-annulenic structure, as the charge on the metal ion increases. The linear polarizability seems to increase with the charge initially and then saturates. The same trend is observed in third order polarizability coefficients.

cond-mat.mes-hall↗

arXiv2011

Magnetic susceptibility of alkali-TCNQ salts and extended Hubbard models with bond order and charge density wave phases

The molar spin susceptibilities $χ(T)$ of Na-TCNQ, K-TCNQ and Rb-TCNQ(II) are fit quantitatively to 450 K in terms of half-filled bands of three one-dimensional Hubbard models with extended interactions using exact results for finite systems. All three models have bond order wave (BOW) and charge density wave (CDW) phases with boundary $V = V_c(U)$ for nearest-neighbor interaction $V$ and on-site repulsion $U$. At high $T$, all three salts have regular stacks of $\rm TCNQ^-$ anion radicals. The $χ(T)$ fits place Na and K in the CDW phase and Rb(II) in the BOW phase with $V \approx V_c$. The Na and K salts have dimerized stacks at $T < T_d$ while Rb(II) has regular stacks at 100K. The $χ(T)$ analysis extends to dimerized stacks and to dimerization fluctuations in Rb(II). The three models yield consistent values of $U$, $V$ and transfer integrals $t$ for closely related $\rm TCNQ^-$ stacks. Model parameters based on $χ(T)$ are smaller than those from optical data that in turn are considerably reduced by electronic polarization from quantum chemical calculation of $U$, $V$ and $t$ on adjacent $\rm TCNQ^-$ ions. The $χ(T)$ analysis shows that fully relaxed states have reduced model parameters compared to optical or vibration spectra of dimerized or regular $\rm TCNQ^-$ stacks.

cond-mat.mtrl-sci↗

arXiv2011

Bond order wave (BOW) phase of the extended Hubbard model: Electronic solitons, paramagnetism, coupling to Peierls and Holstein phonons

The bond order wave (BOW) phase of the extended Hubbard model (EHM) in one dimension (1D) is characterized at intermediate correlation $U = 4t$ by exact treatment of $N$-site systems. Linear coupling to lattice (Peierls) phonons and molecular (Holstein) vibrations are treated in the adiabatic approximation. The molar magnetic susceptibility $χ_M(T)$ is obtained directly up to $N = 10$. The goal is to find the consequences of a doubly degenerate ground state (gs) and finite magnetic gap $E_m$ in a regular array. Degenerate gs with broken inversion symmetry are constructed for finite $N$ for a range of $V$ near the charge density wave (CDW) boundary at $V \approx 2.18t$ where $E_m \approx 0.5t$ is large. The electronic amplitude $B(V)$ of the BOW in the regular array is shown to mimic a tight-binding band with small effective dimerization $δ_{eff}$. Electronic spin and charge solitons are elementary excitations of the BOW phase and also resemble topological solitons with small $δ_{eff}$. Strong infrared intensity of coupled molecular vibrations in dimerized 1D systems is shown to extend to the regular BOW phase, while its temperature dependence is related to spin solitons. The Peierls instability to dimerization has novel aspects for degenerate gs and substantial $E_m$ that suppresses thermal excitations. Finite $E_m$ implies exponentially small $χ_M(T)$ at low temperature followed by an almost linear increase with $T$. The EHM with $U = 4t$ is representative of intermediate correlations in quasi-1D systems such as conjugated polymers or organic ion-radical and charge-transfer salts. The vibronic and thermal properties of correlated models with BOW phases are needed to identify possible physical realizations.

cond-mat.str-el↗

arXiv2010

Bond-order wave phase, spin solitons and thermodynamics of a frustrated linear spin-1/2 Heisenberg antiferromagnet

The linear spin-1/2 Heisenberg antiferromagnet with exchanges $J_1$, $J_2$ between first and second neighbors has a bond-order wave (BOW) phase that starts at the fluid-dimer transition at $J_2/J_1 = 0.2411$ and is particularly simple at $J_2/J_1 = 1/2$. The BOW phase has a doubly degenerate singlet ground state, broken inversion symmetry and a finite energy gap $E_m$ to the lowest triplet state. The interval $0.4<J_2/J_1<1.0$ has large $E_m$ and small finite size corrections. Exact solutions are presented up to $N=28$ spins with either periodic or open boundary conditions and for thermodynamics up to $N=18$. The elementary excitations of the BOW phase with large $E_m$ are topological spin-1/2 solitons that separate BOWs with opposite phase in a regular array of spins. The molar spin susceptibility $χ_M(T)$ is exponentially small for $T \ll E_m$ and increases nearly linearly with $T$ to a broad maximum. $J_1$, $J_2$ spin chains approximate the magnetic properties of the BOW phase of Hubbard-type models and provide a starting point for modeling alkali-TCNQ salts.

cond-mat.str-el↗

arXiv2010

Ionization potentials of crystalline organic thin films: Position dependence due to molecular shape and charge redistribution

In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are computed in each layer n of 10-layer films of prototypical organics on a metal. The depth dependence of I(n) is discussed at surfaces of anthracene, C60 and PTCDA. The shape contribution can be substantial, up to 0.5 eV, and comes primarily from charge-quadrupole interactions.

cond-mat.mtrl-sci↗

arXiv2010

Modified DMRG algorithm for the zigzag spin-1/2 chain with frustrated antiferromagnetic exchange: Comparison with field theory at large $J_2/J_1$

A modified density matrix renormalization group (DMRG) algorithm is applied to the zigzag spin-1/2 chain with frustrated antiferromagnetic exchange $J_1$, $J_2$ between first and second neighbors. The modified algorithm yields accurate results up to $J_2/J_1 \approx 4$ for the magnetic gap $Δ$ to the lowest triplet state, the amplitude $B$ of the bond order wave (BOW) phase, the wavelength $λ$ of the spiral phase, and the spin correlation length $ξ$. The $J_2/J_1$ dependences of $Δ$, $B$, $λ$ and $ξ$ provide multiple comparisons to field theories of the zigzag chain. The twist angle of the spiral phase and the spin structure factor yield additional comparisons between DMRG and field theory. Attention is given to the numerical accuracy required to obtain exponentially small gaps or exponentially long correlations near a quantum phase transition.

cond-mat.str-el↗

arXiv2008

Quantum Phases of Long Range 1-D Bose-Hubbard Model: Field Theoretic and DMRG Study at Different Densities

We use Abelian Bosonization and density matrix renormalization group method to study the effect of density on quantum phases of long range 1-D Bose-Hubbard model. We predict the existence of supersolid phase and also other quantum phases for this system. We have analyzed the role of long range interaction parameter on solitonic phase near half filling. We discuss the effect of dimerization in nearest neighbor hopping and interaction terms on the plateau phase at the half filling.

cond-mat.stat-mech↗

arXiv2008

Tuning the bond order wave (BOW) phase of half-filled extended Hubbard models

Theoretical and computational studies of the quantum phase diagram of the one-dimensional half-filled extended Hubbard model (EHM) indicate a narrow bond order wave (BOW) phase with finite magnetic gap $E_m$ for on-site repulsion $U < U^*$, the critical point, and nearest neighbor interaction $V_c \approx U/2$ near the boundary of the charge density wave (CDW) phase. Potentials with more extended interactions that retain the EHM symmetry are shown to have a less cooperative CDW transition with higher $U^*$ and wider BOW phase. Density matrix renormalization group (DMRG) is used to obtain $E_m$ directly as the singlet-triplet gap, with finite $E_m$ marking the BOW boundary $V_s(U)$. The BOW/CDW boundary $V_c(U)$ is obtained from exact finite-size calculations that are consistent with previous EHM determinations. The kinetic energy or bond order provides a convenient new estimate of $U^*$ based on a metallic point at $V_c(U)$ for $U < U^*$. Tuning the BOW phase of half-filled Hubbard models with different intersite potentials indicates a ground state with large charge fluctuations and magnetic frustration. The possibility of physical realizations of a BOW phase is raised for Coulomb interactions.

cond-mat.str-el↗

arXiv2008

Quantum Phase Analysis of Extended Bose-Hubbard Model

We have obtained the quantum phase diagram of one dimensional extended Bose-Hubbard model using the density-matrix renormalization group and Abelian bosonization methods for different commensurabilities. We describe the nature of different quantum phases at the charge degeneracy point. We find a direct phase transition from Mott insulating phase to superconducting phase for integer band fillings of bosons. We predict explicitly the presence of two kinds of repulsive Luttinger liquid phases, apart from the charge density wave and superconducting phases for half-integer band fillings. Our study reveals that extended range interactions are necessary to get the correct phase boundary of an one-dimensional interacting bosons system.

cond-mat.supr-con↗

arXiv2007

DMRG study of scaling exponents in spin-1/2 Heisenberg chains with dimerization and frustration

In conformal field theory, key properties of spin-1/2 chains, such as the ground state energy per site and the excitation gap scale with dimerization delta as delta^alpha with known exponents alpha and logarithmic corrections. The logarithmic corrections vanish in a spin chain with nearest (J=1) and next nearest neighbor interactions (J_2), for J_2c=0.2411. DMRG analysis of a frustrated spin chain with no logarithmic corrections yields the field theoretic values of alpha, and the scaling relation is valid up to the physically realized range, delta ~ 0.1. However, chains with logarithmic corrections (J_2<0.2411 J) are more accurately fit by simple power laws with different exponents for physically realized dimerizations. We show the exponents decreasing from approximately 3/4 to 2/3 for the spin gap and from approximately 3/2 to 4/3 for the energy per site and error bars in the exponent also decrease as J_2 approaches to J_2c.

cond-mat.str-el↗