Podolsky's Electrodynamics Via First Principles by Jorge Henrique de Oliveira Sales

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Excitonic Bloch equations from first principles by Gianluca Stefanucci, Enrico Perfetto

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Multiscale Physics of Atomic Nuclei from First Principles by Z. H. Sun, A. Ekström, C. Forssén, G. Hagen, G. R. Jansen, T. Papenbrock

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Stability criteria of Aluminum lattice from first-principles by Lin Zhang, Tianle Wang, Feng Liu

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Introduction to Thermal Field Theory: From First Principles to Applications by Alberto Salvio

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The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation by Lichao Cai, Bin Xu, Meizhe Lv, Xiaohong Fan

“…To clarify the synthesis mechanism of cubic boron nitride (cBN) with catalysts at high temperature and high pressure, we calculate the surface energy of the main phases in the Li-N-B synthesis system using the first-principle method. Based on the density functional theory, the surface energy of low-index surfaces of cBN, hexagonal boron nitride (hBN), and lithium boron nitride (Li3BN2) at the cBN synthetic temperature of 1700 K and synthetic pressure of 5.0 GPa is calculated. …”
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First-principles and machine-learning approaches for interpreting and predicting the properties of MXenes by José D. Gouveia, Tiago L. P. Galvão, Kais Iben Nassar, José R. B. Gomes

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Defect modeling in semiconductors: the role of first principles simulations and machine learning by Md Habibur Rahman, Arun Mannodi-Kanakkithodi

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First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface by Yunmi Huang, Haijun Luo, Changkun Dong

“…Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). …”
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First Principles Study of Electronic and Optical Properties of Cadmium-Tin-Oxide by Adel Bandar Alruqi

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Semiconducting Electrides Derived from Sodalite: A First-Principles Study by Chang Liu, Musiha Mahfuza Mukta, Byungkyun Kang, Qiang Zhu

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Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation by Tang C., Zhou P., Zhao D.D., Yuan X.M., Tang Y., Wang P.S., Hu B., Du Y., Xu H.H.

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Thermodynamic modeling of the In-Sc and In-Y systems supported by first-principles calculations by Hu Z., Huang C., Tu J., Huang Y., Dong A.

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Effects of alloying elements on elastic properties of Al by first-principles calculations by Wang J., Du Y., Shang S.L., Liu Z.K., Li Y.

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Vibrational Spectroscopy of Binary Titanium Borides: First-Principles and Experimental Studies by Urszula D. Wdowik, Agnieszka Twardowska, Bogusław Rajchel

“…Vibrational dynamics of binary titanium borides is studied from first-principles. Polarized and unpolarized Raman spectra of TiB, TiB2, and Ti3B4 are reported along with the experimental spectra of commercial powder and bulk TiB2 containing less than 1 wt.% of impurity phases. …”
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First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems by Huang Y.-Y., Wu B., Li F., Chen L.-L., Deng Z.-X., Chang K.

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First-principles investigation on the brittleness mechanism of TiAl alloys and the effect of doping by Zewen Zhang, Qinghua Song, Yapeng Li, Kunyu Li, Jing Qin, Zhanqiang Liu

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Thermodynamic description of the Al-Cu-Yb ternary system supported by first-principles calculations by Huang G., Liu L., Zhang L., Jin Z.

“…Phase relationships of the ternary Al-Cu-Yb system have been assessed using a combination of CALPHAD method and first principles calculations. A self-consistent thermodynamic parameter was established based on the experimental and theoretical information. …”
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Thermal expansion and thermodynamic properties of Janus WSSe monolayer: A first-principles study by Fengli Cao, Xiaodong Qiu, Shengqi Chi, Gang Liu

“…In this paper, based on a quasi-harmonic approach, the elastic, thermal expansion, and related thermodynamic properties of Janus WSSe monolayer are investigated by using first-principles calculations. For comparison, WS2 and WSe2 monolayers are studied as well. …”
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First-Principles Calculation of Conductivity of Ce-C Codoped SnO2 Contacts by Can Ding, Zhenjiang Gao, Xing Hu, Zhao Yuan

“…This research is based on the first-principles analysis method of density functional theory. …”
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