Search Results - "Bhamu, K.C."

First principles investigations of electronics, magnetic, and thermoelectric properties of rare earth based PrYO3(Y=Cr, V) perovskites by Sabir, B., Murtaza, G., Mahmood, Q., Ahmad, R., Bhamu, K.C.

“…The structural, electronic, magnetic, optical and thermoelectric properties of PrYO3(Y=Cr, V) have been studied by using density functional based FP-LAPW+ lo…”
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Study of electronic, magnetic and thermoelectric properties of AV2O4 (A = Zn, Cd, Hg) by using DFT approach by Mahmood, Q., Hassan, M., Ahmad, S.H.A., Bhamu, K.C., Mahmood, Asif, Ramay, Shahid M.

“…We have investigated the electronic structure, magnetic and thermoelectric behavior of AV2O4 (A = Zn, Cd, Hg) by using first principle calculations. Various…”
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Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional by Mahmood, Q., Hassan, M., Bhamu, K.C., Yaseen, M., Ramay, S.M., Mahmood, A.

“…In this study, we employed the density functional theory (DFT) approach using WIEN2k code to study the magnetic and optical behaviors of PbCrO3 and PbFeO3…”
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Nature of bonding in CaTiO3 and SrTiO3: A Compton scattering study by Bhamu, K.C., Dashora, Alpa, Arora, Gunjan, Ahuja, B.L.

“…Compton profile measurements for CaTiO3 and SrTiO3 perovskite compounds have been undertaken using 20 Ci 137Cs Compton spectrometer. To understand the nature…”
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Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT) by Bhamu, K.C., Soni, Amit, Sahariya, Jagrati

“…•First ever electronic and optical properties of Cs2PdX6 (X = Cl, Br) are computed.•Origin of complex dielectric functions is explained using transitions in…”
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Thermoelectric properties of 2 H-CuGaO 2 for device applications: A first principle TB-mBJ potential study by Bhamu, K.C., Praveen, C.S.

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Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation by Soni, Amit, Bhamu, K.C., Sahariya, Jagrati

“…Despite serious problems associated with toxicity of lead, lead halide perovskite based solar cells have resulted with remarkable efficiency and hence gained…”
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Unveiling the dehydrogenation mechanism of 1,1,6,6-tetracyclohexylhexane: A first-principles study by Bhamu, K.C., Chung, Jin Suk, Kang, Sung Gu

“…Liquid organic hydrogen carriers (LOHCs) have been attractive as the technology to decarbonize the mobility sector. In this work, the dehydrogenation of…”
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Dehydrogenation of a liquid organic hydrogen carrier compound 1-(3-cyclohexylpropyl)-3-ethylcyclohexane: A density functional theory study by Bhamu, K.C., Chung, Jin Suk, Kang, Sung Gu

“…As a compound for liquid organic hydrogen carrier (LOHC) applications, 1-(3-cyclohexylpropyl)-3-ethylcyclohexane was designed and its dehydrogenation reaction…”
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Exploring the catalytic properties of Ti2CO2 MXene decorated with Cu-cluster for Hydrogen evolution reaction by Ali, Sai Raj, Praveen, C.S., Kang, Sung Gu, Nair, Lekha, Bhamu, K.C., Kumar, Praveen

“…Catalysts based on non-noble and cost-effective metals are crucial for the hydrogen evolution reaction (HER) to obtain a viable source of renewable energy in…”
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Designing a bimetallic transition metal oxide/hydroxide composite for effective electrocatalytic oxygen evolution reaction by Jana, Jayasmita, Bhamu, K.C., Ngo, Yen-Linh Thi, Kang, Sung Gu, Chung, Jin Suk, Hur, Seung Hyun

“…Transition metal oxide/hydroxide composite for electrocatalytic oxygen evolution reaction in alkaline medium. [Display omitted] •A ZnO/Ni(OH)2 composite was…”
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Rational synthesis of alkaline earth metal vanadates: Structural origin of MgVO3 honeycomb lattice system and its electrochemical analysis for the detection of sulfadiazine by Sanjay Kanna Sharma, Tata, Jana, Jayasmita, Bhamu, K.C., Song, Jinu, Sivaselvam, Subramani, Van Tam, Tran, Kang, Sung Gu, Chung, Jin Suk, Hur, Seung Hyun, Choi, Won Mook

“…[Display omitted] •Alkaline earth metal vanadates (S = Mg, Ca, Sr, & Ba) are prepared using hydrothermal approach.•Theoretical calculations prove the origin of…”
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Electronic and optical properties of AgAlO2: A first-principles study by Bhamu, K.C., Priolkar, K.R.

“…In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO2 (AAO). For the electronic properties, we have computed…”
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Thermoelectric properties of 2H-CuGaO2 for device applications: A first principle TB-mBJ potential study by Bhamu, K.C., Praveen, C.S.

“…Here we report the structural, electronic, optical, and thermoelectric properties of delafossite type 2H-CuGaO2 using first principles calculations. The…”
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Carbide-directed enhancement of electrochemical hydrogen evolution reaction on tungsten carbide–oxide heterostructure by Ngo, Yen-Linh Thi, Bhamu, K.C., Voronova, Anastasiia, Jana, Jayasmita, Kang, Sung Gu, Chung, Jin Suk, Choi, Won Mook, Jang, Jong Hyun, Hur, Seung Hyun, Seo, Bora

“…A new preparation approach for high density of carbide-oxide heterointerfaces was demonstrated. The resulting carbide-oxide heterostructured catalyst showed…”
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Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (XNb, Ta) compounds by Karwasara, Hansraj, Bhamu, K.C., Kang, Sung Gu, Kushwaha, A.K., Rai, D.P., Sappati, Subrahmanyam, Sahariya, J., Soni, Amit

“…•Studied systems are direct band gap earth abundant double perovskites.•First-ever thermoelectric properties for these double perovskites are…”
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Corrigendum to Density functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional [J. Phys. Chem. Solids Vol 128, May 2019, Pages 275–282] by Mahmood, Q., Hassan, M., Bhamu, K.C., Yaseen, M., Ramay, S.M., Mahmood, A.

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Optoelectronic behavioral study of defect-chalcopyrite semiconductors XGa2Te4 (X=Zn, Cd) by Kumar, Pancham, Soni, Amit, Bhamu, K.C., Sahariya, Jagrati

“…[Display omitted] •Most accurate electronic & optical properties of ZnGa2Te4 & CdGa2Te4 are computed.•First ever optical properties of ZnGa2Te4 using mBJ…”
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Optoelectronic behavioral study of defect-chalcopyrite semiconductors XGa 2 Te 4 (X = Zn, Cd) by Kumar, Pancham, Soni, Amit, Bhamu, K.C., Sahariya, Jagrati

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First principles investigations of electronics, magnetic, and thermoelectric properties of rare earth based PrYO 3 (Y=Cr, V) perovskites by Sabir, B., Murtaza, G., Mahmood, Q., Ahmad, R., Bhamu, K.C.

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