arXiv subjects

Yongjun Tian

Publications and source records attributed to Yongjun Tian.

29 records · Page 2Linked to original sources

arXiv2019

Magnetic borophenes from evolutionary search

A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A stable borophene with nonzero thickness was an antiferromagnetic (AFM) semiconductor from first-principles calculations, which can be further turned into a half metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for the magnetism, but also result in an out-of-plane negative Poissons ratios under uniaxial tension, making it the first elemental material possessing auxetic and magnetic properties simultaneously.

cond-mat.mtrl-sci↗

arXiv2018

Condensed matter realization of fermion quasiparticles in Minkowski space

"What is the difference between space and time?" is an ancient question that remains a matter of intense debate. In Newtonian mechanics time is absolute, while in Einstein's theory of relativity time and space combine into Minkowski spacetime. Here, we firstly propose Minkowski fermions in 2+1 dimensional Minkowski spacetime which have two space-like and one time-like momentum axes. These quasiparticles can be further classified as Klein-Gordon fermions and Dirac-Minkowski fermions according to the linearly and quadratically dispersing excitations. Realization of Dirac-Minkowski quasiparticles requires systems with particular topological nodal-line band degeneracies, such as hyperbolic nodal lines or coplanar band crossings. With the help of first-principles calculations we find that novel massless Dirac-Minkowski fermions are realized in a metastable bulk boron allotrope, Pnnm-B16.

cond-mat.mtrl-sci↗

arXiv2017

Superhard and Superconducting B6C

Crystal structure searching and ab initio calculations have been used here to explore low-energy structures of boron carbides under high pressure. Under pressures of 85-110 GPa, a metastable B6C with R-3m symmetry is found to be energetically more stable than the mixture of previous B4C and elemental boron. This B6C is a rhombohedral structure and contains mooncake-like B24 clusters with stuffing of C2 pairs. The mechanical and dynamical stabilities of this structure at ambient pressure are confirmed by its elastic constants and phonon dispersions. The bulk modulus and shear modulus of this newly predicted B6C at ambient pressure reach high values of 291 GPa and 272 GPa, respectively. The Vickers hardness is calculated to be around 48 GPa, and its melting temperature at ambient pressure is estimated to be around 2500 K, indicating that this metastable B6C is a potential superhard material with very good thermal stability. Interestingly, this superhard B6C structure is also found to be superconducting and its superconducting critical temperature (Tc) is evaluated to be around 12.5 K at ambient pressure by electron-phonon coupling.

cond-mat.mtrl-sci↗

arXiv2017

Two-dimensional boron on Pb (110) surface

We simulate boron on Pb(110) surface by using ab initio evolutionary methodology. Interestingly, the two-dimensional (2D) Dirac Pmmn boron can be formed because of good lattice matching. Unexpectedly, by increasing the thickness of 2D boron, a three-bonded graphene-like structure (P2_1/c boron) was revealed to possess double anisotropic Dirac cones. It is 20 meV/atom lower in energy than the Pmmn structure, indicating the most stable 2D boron with particular Dirac cones. The puckered structure of P2_1/c boron results in the peculiar Dirac cones, as well as substantial mechanical anisotropy. The calculated Young's modulus is 320 GPa.nm along zigzag direction, which is comparable with graphene.

cond-mat.mtrl-sci↗

arXiv2016

Greedy Step Averaging: A parameter-free stochastic optimization method

In this paper we present the greedy step averaging(GSA) method, a parameter-free stochastic optimization algorithm for a variety of machine learning problems. As a gradient-based optimization method, GSA makes use of the information from the minimizer of a single sample's loss function, and takes average strategy to calculate reasonable learning rate sequence. While most existing gradient-based algorithms introduce an increasing number of hyper parameters or try to make a trade-off between computational cost and convergence rate, GSA avoids the manual tuning of learning rate and brings in no more hyper parameters or extra cost. We perform exhaustive numerical experiments for logistic and softmax regression to compare our method with the other state of the art ones on 16 datasets. Results show that GSA is robust on various scenarios.

cs.LG↗

arXiv2015

Coexistence of multiple metastable polytypes in rhombohedral bismuth

Derivative structural polytypes coexisting with the rhombohedral A7 structure of elemental bismuth (Bi) have been discovered at ambient condition, based on microstructure analyses of pure Bi samples treated under high pressure and high temperature conditions. Three structures with atomic positions close to those of the A7 structure have been identified through first-principles calculations, showing these polytypes energetically comparable to the A7 structure under ambient condition. Simulated diffraction data are in excellent agreement with the experimental observations. We argue that previously reported variations in physical properties (e.g., density, melting point, electrical conductivity, and magnetism) in bismuth could be due to the formation of these polytypes. The coexistence of metastable derivative structural polytypes may be a widely occurring phenomenon in other elemental materials

cond-mat.mtrl-sci↗

arXiv2014

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio evolutionary structure search, novel 2D boron structure with non-zero thickness, which is considerably, by 50 meV/atom lower in energy than the recently proposed alpha-sheet structure and its analogues. In particular, this phase is identified for the first time to have a distorted Dirac cone, after graphene and silicene the third elemental material with massless Dirac fermions. The buckling and coupling between the two sublattices not only enhance the energetic stability, but also are the key factors for the emergence of the distorted Dirac cone.

cond-mat.mtrl-sci↗

arXiv2012

Temperature dependent elastic constants and ultimate strength of graphene and graphyne

Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal expansion coefficients, elastic constants and ultimate strength of graphene and graphyne. For the linear thermal expansion coefficient, both graphene and graphyne show a negative region in the low temperature regime. This coefficient increases up to be positive at high temperatures. Graphene has superior mechanical properties, with Young modulus E11=371.0 N/m, E22=378.2 N/m and ultimate tensile strength of 119.2 GPa at room temperature. Based on our analysis, it is found that graphene's mechanical properties have strong resistance against temperature increase up to 1200 K. Graphyne also shows good mechanical properties, with Young modulus E11=224.7 N/m, E22=223.9 N/m and ultimate tensile strength of 81.2 GPa at room temperature, but graphyne's mechanical properties have a weaker resistance with respect to the increase of temperature than that of graphene.

cond-mat.mtrl-sci↗

arXiv2012

Temperature dependent elastic constants for crystals with arbitrary symmetry: combined first principles and continuum elasticity theory

To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at given temperature and pressure was derived, hence the full minimization of the Gibbs free energy with respect to temperature and lattice parameters can be put into effective operation by using first principles. Therefore, with this new theory, anisotropic thermal expansion and temperature dependent elastic constants can be obtained for crystals with arbitrary symmetry. In addition, we apply our method to hexagonal beryllium, hexagonal diamond and cubic diamond to illustrate its general applicability.

cond-mat.mtrl-sci↗

arXiv2011

Universal phase transitions of B1 structured stoichiometric transition-metal carbides

The high-pressure phase transitions of B1-structured stoichiometric transition metal carbides (TMCs, TM=Ti, Zr, Hf, V, Nb, and Ta) were systematically investigated using ab initio calculations. These carbides underwent universal phase transitions along two novel phase-transition routes, namely, B1\rightarrowdistorted TlI (TlI')\rightarrowTlI and/or B1\rightarrowdistorted TiB (TiB')\rightarrowTiB, when subjected to pressures. The two routes can coexist possibly because of the tiny enthalpy differences between the new phases under corresponding pressures. Four new phases result from atomic slips of the B1-structured parent phases under pressure. After completely releasing the pressure, taking TiC as a representative of TMCs, only its new TlI'-type phase is mechanically and dynamically stable, and may be recovered.

cond-mat.mtrl-sci↗

arXiv2009

Raman Model Predicting Hardness of Covalent Crystals

Based on the fact that both hardness and vibrational Raman spectrum depend on the intrinsic property of chemical bonds, we propose a new theoretical model for predicting hardness of a covalent crystal. The quantitative relationship between hardness and vibrational Raman frequencies deduced from the typical zincblende covalent crystals is validated to be also applicable for the complex multicomponent crystals. This model enables us to nondestructively and indirectly characterize the hardness of novel superhard materials synthesized under ultra-high pressure condition with the in situ Raman spectrum measurement.

cond-mat.mtrl-sci↗