The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.

http://absimage.aps.org/image/MAR06/MWS_MAR06-2005-007233.pdf

First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method

Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2

In-plane (MoSi2N4)5-n/(MoSiGeN4)n heterostructures have been delicately designed and systematically studied using first-principles density functional theory calculations. Such heterostructures exhibit dynamical stability as verified by calculated phonon dispersion spectra. The calculated band gap values increase with the MoSi2N4 area increase, as 1.385(1.860) eV for (MoSi2N4)0/(MoSiGeN4)5 and 1.925(2.385) eV for (MoSi2N4)5/(MoSiGeN4)0 using PBE (HSE06). By density of states analysis, the Ge 4p state made an excellent contribution to moving up the conduction band position and altering the band gap value. Also, the work function values can be modulated by the n numbers of (MoSi2N4)5-n/(MoSiGeN4)n. Based on optical and redox potential calculations, the calculated results suggest that the (MoSi2N4)5-n/(MoSiGeN4)n heterostructures have the potentials to be applied as ideal photocatalysts for photocatalytic CO2 reduction. Notably, different photocatalytic reduction reaction products can be formed using such (MoSi2N4)5-n/(MoSiGeN4)n in-plane heterostructures with different n values, indicating that selective catalytic reduction reactions can be realized on the in-plane heterostructures. Our findings suggest that (MoSi2N4)5-n/(MoSiGeN4)n monolayer in-plane heterostructures can serve as a new class of 2D materials for photovoltaic and photocatalysis applications, providing insightful guidance for the development of optoelectronic devices. 

First principles calculations investigation of optoelectronic properties and photocatalytic CO2 reduction of (MoSi2N4)5-n/(MoSiGeN4)n in-plane heterostructures

Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$
 , 2, 3; $$\hbox {y} = 0$$
 , 1, 2, 5; $$\hbox {z} = 0$$
 , 1, 2 and $$\hbox {n} = 3$$
 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

/pdf/structural-and-physical-properties-of-99-complex-bulk-3mk09xpv4q.pdf

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

We have employed the first-principles calculations and quasi-harmonic Debye model to investigate the effect of the pressure on anisotropic elasticity and thermodynamic properties of FeAl3. According to Christoffel’s equation, the wave velocity anisotropy of FeAl3 as a function of pressure was also studied. Based on 3D surfaces and 2D projection contours, the anisotropy of shear modulus for FeAl3 changes significantly with the increasing pressure, and increases more obviously on [0 0 1] direction than that on [1 0 0] direction under high pressure. The thermodynamic properties calculations show that the volume of FeAl3 decreases with the increasing temperature and pressure. The bulk modulus decreases with the increasing temperature, and increases with the increasing pressure. On the contrary, the thermal expansion coefficient, the heat capacities, and Gruneisen constant increase with the increasing temperature, and decrease as pressure increases. It is found that the bulk modulus and Gruneisen constant display strong pressure dependence, while the heat capacities are sensitive to the temperature. And the thermal expansion coefficient is affected simultaneously by the pressure and temperature.

First-principles calculations to investigate the anisotropic elasticity and thermodynamic properties of FeAl3 under pressure effect

Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations

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Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations