arXiv subjects

Cai-Zhuang Wang

Publications and source records attributed to Cai-Zhuang Wang.

89 records · Page 5Linked to original sources

arXiv2017

Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations

Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is to be promoted. Here we report a study on the crystal structures of Co3Si using adaptive genetic algorithm, and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of Co3Si have been revealed from our calculations. We show that the hexagonal Co3Si structure reported in experiments has lower energy in non-magnetic state than ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms to a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both Co3Si and Co3Ge. Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.

cond-mat.mtrl-sci↗

arXiv2017

Magnetocrystalline anisotropy in YCo5 and LaCo5: A choice of correlation parameters and the relativistic effects

The dependence of the magnetocrystalline anisotropy energy (MAE) of MCo5 (M = Y, La) on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. The origin of MAE in these materials is mostly related to the large orbital moment anisotropy of Co atoms on the 2c crystallographic site. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem.

cond-mat.mtrl-sci↗

arXiv2017

Highly responsive ground state of PbTaSe$_2$: structural phase transition and evolution of superconductivity under pressure

Transport and magnetic studies of PbTaSe$_2$ under pressure suggest existence of two superconducting phases with the low temperature phase boundary at $\sim 0.25$ GPa that is defined by a very sharp, first order, phase transition. The first order phase transition line can be followed via pressure dependent resistivity measurements, and is found to be near 0.12 GPa near room temperature. Transmission electron microscopy and x-ray diffraction at elevated temperatures confirm that this first order phase transition is structural and occurs at ambient pressure near $\sim 425$ K. The new, high temperature / high pressure phase has a similar crystal structure and slightly lower unit cell volume relative to the ambient pressure, room temperature structure. Based on first-principles calculations this structure is suggested to be obtained by shifting the Pb atoms from the $1a$ to $1e$ Wyckoff position without changing the positions of Ta and Se atoms. PbTaSe$_2$ has an exceptionally pressure sensitive, structural phase transition with $ΔT_s/ΔP \approx - 1700$ K/GPa near 4 K, this first order transition causes an $\sim 1$ K ($\sim 25 \%$) step - like decrease in $T_c$ as pressure is increased through 0.25 GPa.

cond-mat.supr-con↗

arXiv2016

Large magnetic anisotropy predicted for rare-earth free Fe16-xCoxN2 alloys

Structures and magnetic properties of Fe16-xCoxN2 are studied using adaptive genetic algorithm and first-principles calculations. We show that substituting Fe by Co in Fe16N2 with Co/Fe ratio smaller than 1 can greatly improve the magnetic anisotropy of the material. The magnetocrystalline anisotropy energy from first-principles calculations reaches 3.18 MJ/m3 (245.6 μeV per metal atom) for Fe12Co4N2, much larger than that of Fe16N2 and is one of the largest among the reported rare-earth free magnets. From our systematic crystal structure searches, we show that there is a structure transition from tetragonal Fe16N2 to cubic Co16N2 in Fe16-xCoxN2 as the Co concentration increases, which can be well explained by electron counting analysis. Different magnetic properties between the Fe-rich (x < 8) and Co-rich (x > 8) Fe16-xCoxN2 is closely related to the structural transition.

cond-mat.mtrl-sci↗

arXiv2016

Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe$_3$ under Pressure

The temperature-pressure phase diagram of the ferromagnet LaCrGe$_3$ is determined for the first time from a combination of magnetization, muon-spin-rotation and electrical resistivity measurements. The ferromagnetic phase is suppressed near $2.1$~GPa, but quantum criticality is avoided by the appearance of a magnetic phase, likely modulated, AFM$_Q$. Our density functional theory total energy calculations suggest a near degeneracy of antiferromagnetic states with small magnetic wave vectors $Q$ allowing for the potential of an ordering wave vector evolving from $Q=0$ to finite $Q$, as expected from the most recent theories on ferromagnetic quantum criticality. Our findings show that LaCrGe$_3$ is a very simple example to study this scenario of avoided ferromagnetic quantum criticality and will inspire further study on this material and other itinerant ferromagnets.

cond-mat.str-el↗

arXiv2015

Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme

Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures, we discovered many other different tetrahedral-network-based crystal structures which are highly degenerate in energy. These structures can be classified into structures with 1D, 2D and 3D M-Si-O frameworks. A clear trend of the structural preference in different systems was revealed and possible indicators that affect the structure stabilities were introduced. For the case of Na systems which have been much less investigated in the literature relative to the Li systems, we predicted their ground state structures and found evidence for the existence of new structural motifs.

physics.comp-ph↗

arXiv2015

Gutzwiller Renormalization Group

We develop a variational scheme called "Gutzwiller renormalization group" (GRG), which enables us to calculate the ground state of Anderson impurity models (AIM) with arbitrary numerical precision. Our method can exploit the low-entanglement property of the ground state in combination with the framework of the Gutzwiller wavefunction, and suggests that the ground state of the AIM has a very simple structure, which can be represented very accurately in terms of a surprisingly small number of variational parameters. We perform benchmark calculations of the single-band AIM that validate our theory and indicate that the GRG might enable us to study complex systems beyond the reach of the other methods presently available and pave the way to interesting generalizations, e.g., to nonequilibrium transport in nanostructures.

cond-mat.str-el↗

arXiv2015

Electronic structure and energetics of praseodymium and $α$-plutonium under pressure

We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium and $α$-plutonium under pressure, which compare very well with the experiments. Our study of praseodymium indicates that both structure change and $f$-delocalization are important to obtain the correct phase diagram and, in particular, the pressure-induced volume-collapse transition. Our calculations of $α$-plutonium indicate that, even though the $f$ electrons are delocalized in this phase, the electron-correlations affect substantially its electronic structure and thermodynamical properties.

cond-mat.str-el↗

arXiv2015

Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations

The structures and magnetic properties of the Co-Zr-B alloys near the Co5Zr composition were studied using adaptive genetic algorithm and first-principles calculations to guide further experimental effort on optimizing their magnetic performances. Through extensive structural searches, we constructed the contour maps of the energetics and magnetic moments of the Co-Zr-B magnet alloys as a function of composition. We found that the Co-Zr-B system exhibits the same structural motif as the "Co11Zr2" polymorphs, which plays a key role in achieving high coercivity. Boron atoms can either substitute selective cobalt atoms or occupy the interstitial sites. First-principles calculation shows that the magnetocrystalline anisotropy energies can be significantly improved through proper boron doping.

cond-mat.mtrl-sci↗

arXiv2015

A coefficient average approximation towards Gutzwiller wavefunction formalism

Gutzwiller wavefunction is a physically well motivated trial wavefunction for describing correlated electron systems. In this work, a new approximation is introduced to facilitate evaluation of the expectation value of any operator within the Gutzwiller wavefunction formalism. The basic idea is to make use of a specially designed average over Gutzwiller wavefunction coefficients expanded in the many-body Fock space to approximate the ratio of expectation values between a Gutzwiller wavefunction and its underlying noninteracting wavefunction. To check with the standard Gutzwiller approximation (GA), we test its performance on single band systems and find quite interesting properties. On finite systems, we noticed that it gives superior performance than GA, while on infinite systems it asymptotically approaches GA. Analytic analysis together with numerical tests are provided to support this claimed asymptotic behavior. At the end, possible improvements on the approximation and its generalization towards multiband systems are illustrated and discussed.

cond-mat.str-el↗

arXiv2015

Unconventional phase selection in high-driven systems: A complex metastable structure prevails over simple stable phases

Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys, complicated metastable structures often precipitate instead of simpler, more stable compounds. Here, we access this unconventional type of phase selections by investigating an Al-10%Sm system, where a complicated cubic structure first precipitates with a large lattice parameter of 1.4 nm. We not only solve the structure of this "big cubic" phase containing ~140 atoms but establish an explicit interconnection between the structural orderings of the amorphous alloy and the cubic phase, which provides a low-barrier nucleation pathway at low temperatures. The surprising rapid growth of the crystal is attributed to its high tolerance to point defects, which minimize the short-scale atomic rearrangements to form the crystal. Our study suggests a new scenario of devitrification, where phase transformation proceeds initially without partitioning through a complex intermediate crystal phase.

cond-mat.mtrl-sci↗

arXiv2014

Interplay of spin-orbit and entropic effects in Cerium

We perform first-principle calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calculations indicate that, while a signature of the volume-collapse transition appears in the free energy already at low temperatures, at larger temperatures this signature is enhanced because of the entropic effects, and originates an actual thermodynamical instability. Furthermore, we find that the catalyst determining this feature is --- in all temperature regimes --- a pressure-induced effective reduction of the $f$-level degeneracy due to the spin-orbit coupling. Our analysis suggests also that the lattice vibrations might be crucial in order to capture the behavior of the pressure-temperature transition line at large temperatures.

cond-mat.str-el↗

arXiv2014

Crystalline 'Genes' in Metallic Liquids

The underlying structural order that transcends the liquid, glass and crystalline states is identified using an efficient genetic algorithm (GA). GA identifies the most common energetically favorable packing motif in crystalline structures close to the alloy's Al-10 at.% Sm composition. These motifs are in turn compared to the observed packing motifs in the actual liquid structures using a cluster-alignment method which reveals the average topology. Conventional descriptions of the short-range order, such as Voronoi tessellation, are too rigid in their analysis of the configurational poly-types when describing the chemical and topological ordering during transition from undercooled metallic liquids to crystalline phases or glass. Our approach here brings new insight into describing mesoscopic order-disorder transitions in condensed matter physics.

physics.comp-ph↗

arXiv2014

Energetics and Electronic Structure of Plutonium

Plutonium is the most exotic and mysterious element in the periodic table. It has 6 metallic phases and peculiar physical properties not yet understood. One of the most intriguing properties of Pu is that relatively small changes of temperature can induce transitions between different structures, that are accompanied by very large changes of equilibrium volumes. This fact has stimulated extensive theoretical and experimental studies. In spite of this, a convincing explanation of the metallurgic properties of Pu based on fundamental principles is still lacking, and none of the previous theories has been able to describe simultaneously the energetics and the $f$ electronic structure of all of the phases of Pu on the same footing. Here we provide a bird's eye view of Pu by studying the zero-temperature pressure-volume phase diagram and the $f$ electronic structure of all of its crystalline phases from first principles. In particular, we clarify the way in which the $f$-electron correlations determine its unusual energetics. Our theoretical energetics and ground-state $f$ electronic structure are both in good quantitative agreement with the experiments.

cond-mat.str-el↗

arXiv2013

The $γ$-$α$ iso-structural Transition in Cerium, a Critical Element

Below the critical temperature $T_c\simeq 600 K$, an iso-structural transition, named $γ$-$α$ transition,can be induced in Cerium by applying pressure. This transition is first-order, and is accompanied by a sizable volume collapse. A conclusive theoretical explanation of this intriguing phenomenon has still not been achieved, and the physical pictures proposed so far are still under debate. In this work, we illustrate zero-temperature first-principle calculations which clearly demonstrate that the $γ$-$α$ transition is induced by the interplay between the electron-electron Coulomb interaction and the spin-orbit coupling. We address the still unresolved problem on the existence of a second low-$T$ critical point, i.e., whether the energetic effects alone are sufficient or not to induce the $γ$-$α$ transition at zero temperature.

cond-mat.str-el↗

arXiv2011

New ultrahigh pressure phases of H2O ice predicted using an adaptive genetic algorithm

We propose three new phases of H2O under ultrahigh pressure. Our structural search was performed using an adaptive genetic algorithm which allows an extensive exploration of crystal structure. The new sequence of pressure-induced transitions beyond ice X at 0 K should be ice X - Pbcm - Pbca - Pmc21 - P21 - P21/c phases. Across the Pmc21 - P21 transition, the coordination number of oxygen increases from 4 to 5 with a significant increase of density. All stable crystalline phases have nonmetallic band structures up to 7 TPa.

cond-mat.mtrl-sci↗

arXiv2011

Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations

We investigate vibrational properties and lattice distortion of negatively charged nitrogen-vacancy (NV) center in diamond. Using the first-principles electronic structure calculations, we show that the presence of NV center leads to appearance of a large number of quasilocalized vibrational modes (qLVMs) with different degree of localization. The vibration patterns and the symmetries of the qLVMs are presented and analyzed in detail for both ground and excited orbital states of the NV center. We find that in the high-symmetry ($C_{3v}$) excited orbital state a pair of degenerate qLVMs becomes unstable, and the stable excited state has lower ($C_{1h}$) symmetry. This is a direct indication of the Jahn-Teller effect, and our studies suggest that dynamical Jahn-Teller effect in the weak coupling regime takes place. We have also performed a detailed comparison of our results with the available experimental data on the vibrations involved in optical emission/absorption of the NV centers. We have directly demonstrated that, among other modes, the qLVMs crucially impact the optical properties of the NV centers in diamond, and identified the most important groups of qLVMs. Our results are important for deeper understanding of the optical properties and the orbital relaxation associated with lattice vibrations of the NV centers.

cond-mat.mtrl-sci↗