Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data

Sürücü, Gökhan
Ozısık, H.
Deligoz, E.
Shein, I.R.
Matovnikov, A.V.
Mitroshenkov, N.V.
Morozov, A.V.
Novikov, V.V.
© 2020 Elsevier B.V.The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily consistent with the experimental data. The partial densities of states, band structure, Fermi surface, phonon dispersion curve of LaB4 are calculated and analysed. The reliability of the calculation results is confirmed by a satisfactory agreement between the calculated thermodynamic parameters of LaB4 (temperature changes in heat capacity, entropy, Grüneisen parameter and volume modulus) with experimental data.
Journal of Alloys and Compounds


Electronic and structural properties of a 4d perovskite: Cubic phase of SrZrO3
Mete, E; Shaltaf, R; Ellialtıoğlu, Süleyman Şinasi (American Physical Society (APS), 2003-07-15)
First-principles density-functional calculations are performed within the local-density approximation to study the electronic properties of SrZrO3, an insulating 4d perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d perovskite SrTiO3, which is also a d(o) insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states, and charge-density distributions are obtained and a detailed comparison between their band structures is presented. The resu...
Electronic, elastic and optical properties on the Zn1-xMgxSe mixed alloys
Sürücü, Gökhan; Colakoglu, K.; Deligoz, E.; ÇİFTCİ, YASEMİN; Korozlu, N. (2011-02-01)
The structural, elastic, electronic and optical properties of Zn1-xMgxSe ternary mixed crystals are investigated by utilizing the first-principles plane-wave pseudopotential method within the LDA approximations. Some basic physical properties, such as lattice constant, bulk modulus, second-order elastic constants (C-ij), Shear modulus, Young's modulus, Poison's ratio, Lame constants and the electronic band structures, are calculated. We have, also, predicted the optical properties such as dielectric functio...
Mathematical problems of black-box computational technologies for continuum mechanics
Martynenko, Sergey; Zhou, Weixing; Gökalp, İskender; Toktaliev, Pavel; Tarasov, Georgy; Rumiantsev, Egor (2023-02-16)
This paper discusses possible ways of computational technology development for segregated/coupled solving the systems of nonlinear partial differential equations in black-box software. These systems describe physical and chemical processes in the continuum mechanics approximation (multiphysics). The following requirements for the black-box numerical methods are formulated: - robustness (the least number of problem-dependent components); - efficiency (close-to-optimal algorithmic complexity); - parallelism (...
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study
Kurban, Mustafa; Erkoç, Şakir (2016-09-01)
Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Design and performance analysis of a pump-turbine system using computational fluid dynamics
Yıldız, Mehmet; Albayrak, Kahraman; Çelebioğlu, Kutay; Department of Mechanical Engineering (2011)
In this thesis, a parametric methodology is investigated to design a Pump-Turbine system using Computational Fluid Dynamics ( CFD ). The parts of Pump-Turbine are created parametrically according to the experience curves and theoretical design methods. Then, these parts are modified to obtain 500 kW turbine working as a pump with 28.15 meters head. The final design of Pump-Turbine parts are obtained by adjusting parameters according to the results of the CFD simulations. The designed parts of the Pump-Turbi...
Citation Formats
G. Sürücü et al., “Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data,” Journal of Alloys and Compounds, pp. 0–0, 2020, Accessed: 00, 2021. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85097111079&origin=inward.