Search Results - "Rai, D. P"

Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach by Ezzeldien, Mohammed, Al-Qaisi, Samah, Alrowaili, Z. A., Alzaid, Meshal, Maskar, E., Es-Smairi, A., Vu, Tuan V., Rai, D. P.

“…This work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide…”
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Electronic, mechanical, optical and piezoelectric properties of glass-like sodium silicate (NaSiO) under compressive pressure by Zosiamliana, R, Lalrinkima, Chettri, B, Abdurakhmanov, G, Ghimire, M. P, Rai, D. P

“…The structural, mechanical, electronic, optical and piezoelectric properties of Na 2 SiO 3 are studied under varying compressive unidirectional pressure (0-50…”
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Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2 by Joshi, H., Ram, M., Limbu, N., Rai, D. P., Thapa, B., Labar, K., Laref, A., Thapa, R. K., Shankar, A.

“…A first-principle computational method has been used to investigate the effects of Ru dopants on the electronic and optical absorption properties of marcasite…”
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A theoretical investigation of electronic and optical properties of (6,1) single-wall carbon nanotube (SWCNT) by Rai, D. P., Singh, Y. T., Chettri, B., Houmad, M., Patra, P. K.

“…We report the comparative study of electronic and optical properties of (6,1) SWCNT from GGA and DFT-1/2 methods. (6,1) SWCNT is a low-bandgap semiconductor,…”
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Author Correction: Modulation of optical absorption in m-Fe1−xRuxS2 and exploring stability in new m-RuS2 by Joshi, H., Ram, M., Limbu, N., Rai, D. P., Thapa, B., Labar, K., Laref, A., Thapa, R. K., Shankar, A.

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Electronic and mechanical properties of (6,1) single-walled carbon nanotubes with different tube diameters: a theoretical study by Singh, Y. T., Patra, P. K., Obodo, K. O., Rai, D. P.

“…We investigated the electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) with different tube diameters using density functional…”
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Ground state properties of filled skutterudite EuRu4P12: A first principles study by Shankar, A., Rai, D.P., Sandeep, Thapa, R.K.

“…•Volume optimization was done to find the theoretical lattice parameters.•LSDA was performed to calculate electronic and magnetic properties of EuR4P12.•The…”
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Perpendicular magnetocrystalline anisotropy energy (MAE) of 111-surface slab of Fe2CoAl by Lalrinkima, Fomin, L A, Malikov, I V, Zadeng, Lalthakimi, Rai, D P

“…We have analyzed the surface stability of different orientations(111, 001, 011) of Fe2CoAl (FCA) slabs. Among all the slabs, the orientation with 111-surface…”
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Ferromagnetic half-metallicity in half-Heusler AuMnSn:Te Alloy by Chibueze, T C, Ekuma, C E, Raji, A T, Rai, D P, Okoye, C M I

“…Identifying a strategy for beneficial band-engineering is vital for the optimization of spintronic materials. In this study, we demonstrate the beneficial…”
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A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications by Al‐Qaisi, Samah, Mebed, Abdelazim M., Mushtaq, Muhammad, Rai, D. P., Alrebdi, Tahani A., Sheikh, Rais Ahmad, Rached, Habib, Ahmed, R., Faizan, Muhammad, Bouzgarrou, S., Javed, Muhammad Anjum

“…In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy‐ordered double perovskites Rb2XCl6 (X = Se, Ti) were…”
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First-principles computations of YxGa1-xAs-ternary alloys: a study on structural, electronic, optical and elastic properties by Touam, S, Belghit, R, Mahdjoubi, R, Megdoud, Y, Meradji, H, Khan, Muhammad Shehryar, Ahmed, R, Khenata, R, Ghemid, S, Rai, D P, Al-Douri, Y

“…In this work, the first-principles computational study on the structural, elastic, electronic and optical properties of Y x Ga 1 - x As as a function of…”
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Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC) by Rai, D P, Vu, Tuan V, Laref, Amel, Md Anwar Hossain, Haque, Enamul, Ahmad, Sohail, Khenata, R, Thapa, R K

“…This paper focuses on the electronic and thermoelectric properties of monolayer MoS2. Here, we have examined the structure of MoS2, in which the hole in the…”
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Study of optical and magnetic properties of Mn-substituted bismuth ferrite thin films by Prasannakumara, R., Rai, D. P., Naik, K. Gopalakrishna

“…The Sol–gel spin-coating method was used to deposit Bismuth Ferrite (BiFeO 3 ) and Mn-substituted BiFeO 3 (BiFe 1− x Mn x O 3 ) thin films on glass substrates…”
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Modulation of electronic and magnetic properties of MoX2 (X = S and Se) monolayer via mono- and co-transition metal dopants: Spin density functional theory by Thajitr, W, Busayaporn, W, Rai, D P, Sukkabot, W

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Ab initio investigation of non-metal-doped ZnS monolayer by Chhana, Lalmuan, Tiwari, Ramesh Chandra, Chettri, B., Rai, D. P., Gurung, Shivraj, Zuala, Lalhriat

“…Structural, electronic, and magnetic properties of non-metal-doped ZnS monolayers are studied based on spin-polarized plane-wave DFT with Generalized Gradient…”
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Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites by Bhandari, Shalika R, Yadav, D K, Belbase, B P, Zeeshan, M, Sadhukhan, B, Rai, D P, Thapa, R K, Kaphle, G C, Madhav Prasad Ghimire

“…With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca2CrOsO6 and found it to be a…”
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First-principles study of properties of X3Sb2Au3 (X = K, Rb) ternary compounds for photovoltaic applications by Mbilo, Mwende, Musembi, Robinson, Rai, D. P.

“…In this work, the structural, electronic, elastic, and optical properties of X 3 Sb 2 Au 3 (X = K, Rb) ternary compounds have been investigated using the…”
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Study of electronic, magnetic, optical and elastic properties of Cu2MnAl a gapless full Heusler compound by Rai, D.P., Thapa, R.K.

“…•Volume optimization was done to find the theoretical lattice parameter.•GGA was used for ground state calculations of Cu2MnAl.•The result shows that Cu2MnAl…”
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Spin–orbit coupling effect on electronic, optical, and thermoelectric properties of Janus Ga2SSe by Nguyen, Hong T T, Vo, T T, Vu, Tuan V, Hieu, Nguyen V, Lu, Dung V, Rai, D P, Binh, Nguyen T T

“…In this paper, we investigate the electronic, optical, and thermoelectric properties of Ga2SSe monolayer by using density functional theory. Via analysis of…”
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Induced magnetic states upon electron–hole injection at B and N sites of hexagonal boron nitride bilayer: A density functional theory study by Chettri, B., Patra, P. K., Lalmuanchhana, Lalhriatzuala, Verma, Swati, Rao, B. Keshav, Verma, Mohan L., Thakur, Vishal, Kumar, Narender, Hieu, Nguyen N., Rai, D. P.

“…We have reported the electronic, magnetic and optical properties of carbon doped bilayer hexagonal boron nitride (h‐BN) using thedensity functional theory. A…”
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