Xuanmin Zhu

Structural, electronic and mechanical properties of Imma-carbon

A theoretical investigation on mechanical and electronic properties of Imma-carbon was performed by employing first-principles calculations based on the density functional theory. The stability at ambient condition is approved by phonon dispersion and elastic constants calculations. The analysis of elastic anisotropy and hardness anisotropy shows that Imma-carbon is nearly mechanical isotropy. The large elastic constants and ideal strength indicate Imma-carbon is a potential superhard material. Ideal strength studies show that (010) plane is the easy cleavage plane for Imma-carbon, and the cleavage mechanism was discussed in detail. The calculated band structure is a direct band gap semiconductor with 2.97 eV gap at Γ-point.

Quantum motion on a torus as a submanifold problem in a generalized Dirac’s theory of second-class constraints

Abstract A generalization of Dirac’s canonical quantization scheme for a system with second-class constraints is proposed, in which the fundamental commutation relations are constituted by all commutators between positions, momenta and Hamiltonian, so they are simultaneously quantized in a self-consistent manner, rather than by those between merely positions and momenta which leads to ambiguous forms of the Hamiltonian and the momenta. The application of the generalized scheme to the quantum motion on a torus leads to a remarkable result: the quantum theory is inconsistent if built up in an intrinsic geometric manner, whereas it becomes consistent within an extrinsic examination of the torus as a submanifold in three dimensional flat space with the use of the Cartesian coordinate system. The geometric momentum and potential are then reasonably reproduced.

Mechanical and Electronic Properties of P42/mnm Silicon Carbides

Abstract Two new phases of Si8C4 and Si4C8 with the P42/mnm symmetry are proposed. Using first principles calculations based on density functional theory, the structural, elastic, and electronic properties of Si8C4 and Si4C8 are studied systematically. Both Si8C4 and Si4C8 are proved to be mechanically and dynamically stable. The elastic anisotropies of Si8C4 and Si4C8 are studied in detail. Electronic structure calculations show that Si8C4 and Si4C8 are indirect semiconductors with the band gap of 0.74 and 0.15 eV, respectively.

Theoretical Investigations on the Elastic and Thermodynamic Properties of Rhenium Phosphide

Abstract Structural, mechanical, and electronic properties of orthorhombic rhenium phosphide (Re2P) are systematically investigated by using first principles calculations. The elastic constants and anisotropy of elastic properties are obtained. The metallic character of Re2P is demonstrated by density of state calculations. The quasi-harmonic Debye model is applied to the study of the thermodynamic properties. The thermal expansion, heat capacities, and Grüneisen parameter on the temperature and pressure have been determined as a function of temperature and pressure in the pressure range from 0 to 100 GPa and the temperature range from 0 to 1600 K.

A New Superhard Phase of C3N2 Polymorphs

Abstract Carbon nitrides are excellent candidates for extreme hardness materials. In this work, a new I4̅3m phase of C3N2 has been uncovered by replacing part of the nitrogen atoms in the cagelike diamondoid nitrogen N10 with carbon atoms. This phase is mechanically and dynamically stable up to at least 50 GPa. The elastic anisotropy of I4̅3m-C3N2 is investigated by comparing with previously proposed α-C3N2. The tensile directional dependence of Young’s modulus obeys the following trend: E[111]>E[110]>E[100]. Electronic structure calculations reveal that I4̅3m-C3N2 is hole conducting. Hardness calculation shows that the I4̅3m-C3N2 is superhard with a hardness of 72.9 GPa.

Negative probabilities and information gain in weak measurements

Abstract We study the outcomes in a general measurement with postselection, and derive upper bounds for the pointer readings in weak measurement. The probabilities inferred from weak measurements change along with the coupling strength; and the true probabilities can be obtained when the coupling is strong enough. By calculating the information gain of the measuring device about which path the particles pass through, we show that the “negative probabilities” only emerge for cases when the information gain is little due to very weak coupling between the measuring device and the particles. When the coupling strength increases, we can unambiguously determine whether a particle passes through a given path every time, hence the average shifts always represent true probabilities, and the strange “negatives probabilities” disappear.

Stability, elastic anisotropy, and electronic properties of Ca2C3 *

The systematic investigations of the mechanical, elastic, and electronic properties, and stability of the newly synthesized monoclinic C2/m-Ca2C3 are performed, based on the first-principles calculations. Ca2C3 is found to be mechanically and dynamically stable only from 0 GPa to 24 GPa. The elastic anisotropy studies show that Ca2C3 exhibits the elastic anisotropy increasing with the augment of pressure. Furthermore, using the HSE06 hybrid functional, the electronic properties of Ca2C3 under pressure are calculated. The structure can be regarded as a quasi-direct band gap semiconductor, and the pressure-induced direct-indirect band gap transition is studied in detail.

Quantum uncertainty switches on or off the error-disturbance tradeoff

The uncertainty principle is often interpreted by the tradeoff between the error of a measurement and the consequential disturbance to the followed ones, which originated long ago from Heisenberg himself but now falls into reexamination and even heated debate. Here we show that the tradeoff is switched on or off by the quantum uncertainties of two involved non-commuting observables: if one is more certain than the other, there is no tradeoff; otherwise, they do have tradeoff and the Jensen-Shannon divergence gives it a good characterization.The indeterminacy of quantum mechanics was originally presented by Heisenberg through the tradeoff between the measuring error of the observable A and the consequential disturbance to the value of another observable B. This tradeoff now has become a popular interpretation of the uncertainty principle. However, the historic idea has never been exactly formulated previously and is recently called into question. A theory built upon operational and state-relevant definitions of error and disturbance is called for to rigorously reexamine the relationship. Here by putting forward such natural definitions, we demonstrate both theoretically and experimentally that there is no tradeoff if the outcome of measuring B is more uncertain than that of A. Otherwise, the tradeoff will be switched on and well characterized by the Jensen-Shannon divergence. Our results reveal the hidden effect of the uncertain nature possessed by the measured state, and conclude that the state-relevant relation between error and disturbance is not almosteverywhere a tradeoff as people usually believe.